The electric dipole moment function of the ground electronic state of carbon monoxide has been determined by combining numerical solutions of the radial Schrodinger equation with absolute intensity data of vibration-rotation bands. The derived dipole moment function is used to calculate matrix elements of interest to stellar astronomy and of importance in the carbon monoxide laser.

Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.

A comparative analysis is carried out for all published to date experimental and non-empirical data on radiative lifetime of electronic-vibrational-rotational (EVR) levels for the three most common isotopologues of the hydrogen molecule. It is found that 792 available experimental values are extremely fragmentary. The majority of EVR levels have been studied only in one work. The available data give no clear notion about dependences of the radiative lifetime on the vibrational and rotational quantum numbers and complicates comparison of the results obtained by means of different methods and/or in different works. Comparison with non-empirical results is hampered by the absence of computational results for 24, 30, and 90% experimentally studied EVR levels of H2, D2, and HD, respectively. It is shown that, for a significant number EVR levels (46, 68, and 80%, respectively, for H2, D2, and HD), which have been studied both experimentally and theoretically, there is a direct contradiction between experimental and computational results on the radiative lifetime. More accurate and independent experimental measurements of the radiative lifetimes and more accurate non-empirical calculations with the use of nonadiabatic models are needed to resolve the revealed contradictions.

The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm{sup {minus}1} intermolecular vibration of the water dimer-d{sub 4}. Each of the VRT subbands originate from K{sub a}{double_prime}=0 and terminate in either K{sub a}{prime}=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A{prime} rotational constant is found to agree well with its corresponding groundstate value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding groundstate constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K{sub a}{prime} quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a{prime} symmetry, and the vibration is assigned as the {nu}{sub 12} acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D{sub 2}O-DOH isotopomer.

The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding groundstate value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding groundstate constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.

Accurate coupled state calculations of line coupling are performed for infrared lines of carbon monoxide perturbed by helium. Such calculations lead to both real and imaginary line couplings. For the first time, the effect of this imaginary line couplings, connected with state-to-state rotational phase coherences, on infrared band shape, is analyzed. An extension of detailed balance principle to the complex plane is suggested from the present computed off-diagonal cross sections. This allows us to understand the physical mechanism underlying the weak effect of phase coherences on CO-He infrared band shape.

C2H5CN (Propionitrile or ethyl cyanide) is a well known interstellar species abundantly observed in hot cores during the onset of star formation. The onset of star formation generally results in elevated temperature, which thermally populates may low lying vibrational states such as the 206/cm in-plane bend and the 212/cm first excited torsional state in C2H5CN. Unfortunately, these two states are strongly coupled through a complex series of torsion-vibration-rotation interactions, which dominate the spectrum. In order to understand the details of these interactions and develop models capable of predicting unmeasured transitions for astronomical observations in C2H5CN and similar molecules, several thousand rotational transitions in the lowest excited in-plane bend and first excited torsional state have been recorded, assigned and analyzed. The analysis reveals very strong a- and b-type Coriolis interactions and a number of other smaller interactions and has a number of important implications for other C3V torsion-rotation-vibration systems. The relative importance and the physical origins of the coupling among the rotational, vibrational and torsional motions will be presented along with a full spectroscopic analysis and supporting astronomical observations.

The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3 = 16 state.

High resolution solar spectra obtained from the ATMOS Fourier Transform Spectrometer (Spacelab 3 flight on April 29 - May 6, 1985) made it possible to detect for the first time vibration-rotation lines of NH from the X3 Sigma(-) state near 3 microns. Using recent theoretical results for the transiti

High resolution solar spectra obtained from the ATMOS Fourier Transform Spectrometer (Spacelab 3 flight on April 29-May 6, 1985) have made it possible to identify and measure a large number of lines of the vibration-rotation fundamental bands of the X2 Pi state of CH. From about 100 lines of the 1-0

In our recent work, three-dimensional modified time-independent Schrödinger equation (MSE) of modified vibrational-rotational analysis of supersingular plus quadratic potential (v.r.a.s.q.) potential was solved using Boopp’s shift method instead to apply star product, in the framework of both noncommutativity three dimensional real space and phase (NC: 3D-RSP). Furthermore, the exact correction for groundstate and first excited state are found straightforwardly for interactions in one-electr...

The LWW program package is based on traditional methods used in assigning rotationally resolved IR molecular spectra. The Loomis-Wood diagrams, which are used to visualize spectral branches and facilitate their identification, are combined with the power of interactive lower state combination difference (LSCD) checking, which provides immediate verification of correct assignments of quantum numbers to spectral lines. The traditional Giessen/Cologne type Loomis-Wood algorithm is also implemented. Predictions of vibration-rotation wavenumbers are calculated from a table of vibration-rotation energies, which can be imported from any external fitting program. Program includes many additional tools like simulation of a spectrum from a catalog file (list of transitions with intensities), build-up of a vibration-rotation band from individual branches and simultaneous displaying of two IR spectra - active one used for assignments and a reference one, both with full link to their peak-list files. Importing energies as well as exporting assigned data for fitting in an external program is made easy and flexible by a user-programmed import/export interface, which facilitates iterative refining of energy levels and gives a possibility of using directly exact vibration-rotation energies. Program is available in tree versions: for symmetric top, asymmetric top and molecules with large amplitude motions. The program is designed for the Windows operating systems and is available with full documentation on www.lww.amu.edu.pl .

Designing and optimizing cost functions and energy landscapes is a problem encountered in many fields of science and engineering. These landscapes and cost functions can be embedded and annealed in experimentally controllable spin Hamiltonians. Using an approach based on group theory and symmetries, we examine the embedding of Boolean logic gates into the groundstate subspace of such spin systems. We describe parameterized families of diagonal Hamiltonians and symmetry operations which preserve the groundstate subspace encoding the truth tables of Boolean formulas. The groundstate embeddings of adder circuits are used to illustrate how gates are combined and simplified using symmetry. Our work is relevant for experimental demonstrations of groundstate embeddings found in both classical optimization as well as adiabatic quantum optimization.

Full Text Available In our recent work, three-dimensional modified time-independent Schrödinger equation (MSE of modified vibrational-rotational analysis of supersingular plus quadratic potential (v.r.a.s.q. potential was solved using Boopp’s shift method instead to apply star product, in the framework of both noncommutativity three dimensional real space and phase (NC: 3D-RSP. Furthermore, the exact correction for groundstate and first excited state are found straightforwardly for interactions in one-electron atoms has been solved using standard perturbation theory. Furthermore, the obtained corrections of energies are depended on infinitesimal parameters and which are induced by position-position and momentum-momentum noncommutativity, respectively, in addition to the discreet atomic quantum numbers: and . Moreover, the usual states in ordinary quantum mechanics for vibrational-rotational analysis of supersingular plus quadratic potential are canceled and has been replaced by new degenerated sub-states in the extended new quantum symmetries of (NC: 3D-RSP.

A high temperature source has been developed and coupled to a high resolution Fourier transform spectrometer to record emission spectra of acetylene around 3 mum up to 1455 K under Doppler limited resolution (0.015 cm(-1)). The nu(3)-groundstate (GS) and nu(2)+nu(4)+nu(5) (Sigma(u) (+) and Delta(u))-GS bands and 76 related hot bands, counting e and f parities separately, are assigned using semiautomatic methods based on a global model to reproduce all related vibration-rotationstates. Significantly higher J-values than previously reported are observed for 40 known substates while 37 new e or f vibrational substates, up to about 6000 cm(-1), are identified and characterized by vibration-rotation parameters. The 3 811 new or improved data resulting from the analysis are merged into the database presented by Robert et al. [Mol. Phys. 106, 2581 (2008)], now including 15 562 lines accessing vibrational states up to 8600 cm(-1). A global model, updated as compared to the one in the previous paper, allows all lines in the database to be simultaneously fitted, successfully. The updates are discussed taking into account, in particular, the systematic inclusion of Coriolis interaction.

The magneticGamma 1 –Gamma 4 exciton of the singlet groundstate system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...... and the splitting increased rapidly as the transition temperature was approached in accordance with the predictions of the RPA-theory. The dispersion is analysed in terms of a phenomenological model using interactions up to the fourth nearest neighbour....

Three new weak bands of the Ar-H2O vibration-rotation-tunneling spectrum have been measured in the millimeter wavelength range. These bands were predicted from combination differences based on previously measured bands in the submillimeter region. Two previously reported submillimeter bands were also remeasured with higher frequency resolution. These new measurements allow us to obtain accurate information on the Coriolis interaction between the 101 and 110 states. Here we report these results and the associated improved molecular constants.

-Fock vibration-rotation interaction constants have an accuracy similar to that obtained by a direct minimization of the CCSD(T) energy. The most accurate vibration-rotation interaction constants are those calculated at the CCSD(T)/cc-pVQZ level. The equilibrium bond distances determined from these interaction...

A variational method is used to study the groundstate of 16O. Expectation values are computed with a cluster expansion for the noncentral correlations in the wave function; the central correlations and exchanges are treated to all orders by Monte Carlo integration. The expansion has good convergence. Results are reported for the Argonne v14 two-nucleon and Urbana VII three-nucleon potentials.

Eckart frame is a unique embedding in the theory of molecular vibrations and rotations. It is defined by the condition that the Coriolis coupling of the reference structure of the molecule is zero for every choice of the shape coordinates. It is far from trivial to set up Eckart kinetic energy operators (KEOs), when the shape of the molecule is described by curvilinear coordinates. In order to obtain the KEO, one needs to set up the corresponding contravariant metric tensor. Here, I derive explicitly the Eckart frame rotational measuring vectors. Their inner products with themselves give the rotational elements, and their inner products with the vibrational measuring vectors (which, in the absence of constraints, are the mass-weighted gradients of the shape coordinates) give the Coriolis elements of the contravariant metric tensor. The vibrational elements are given as the inner products of the vibrational measuring vectors with themselves, and these elements do not depend on the choice of the body-frame. The present approach has the advantage that it does not depend on any particular choice of the shape coordinates, but it can be used in conjunction with all shape coordinates. Furthermore, it does not involve evaluation of covariant metric tensors, chain rules of derivation, or numerical differentiation, and it can be easily modified if there are constraints on the shape of the molecule. Both the planar and non-planar reference structures are accounted for. The present method is particular suitable for numerical work. Its computational implementation is outlined in an example, where I discuss how to evaluate vibration-rotation energies and eigenfunctions of a general N-atomic molecule, the shape of which is described by a set of local polyspherical coordinates.

All pure rotational and vibrational-rotational spectroscopic line positions available on the ground X1Σ+ electronic states of the rare gas hydride cations NeH+ and ArH+ have been employed in weighted least-squares direct fits to the potential energy functions, together with auxiliary functions describing breakdown of the Born-Oppenheimer approximation. All radial functions are represented by compact analytical models, and the spectroscopic line positions are reproduced to within the associated experimental uncertainties by the quantum-mechanical eigenvalues of the derived Hamiltonians. The potential energy functions are constrained to approach the theoretical radial behavior at long-range. Accurate vibrational term values and rotational and centrifugal distortion constants are provided for all stable isotopologues of NeH+ and ArH+ included in the least-squares fits.

Tunable diode laser spectroscopy is used to measure the infrared vibration-rotation spectra of the ClO radical. The radical is generated in a flow system where a Cl2-He mixture passes through a microwave discharge to dissociate the Cl2. An O3-O2 mixture from an ozone generator is injected into the system downstream of the microwave discharge where O3 combines with Cl to form ClO. By adjusting the gas flow rates to yield an excess of Cl atoms, all the ozone is combined. ClO concentration is measured with UV absorption at 2577 and 2772 A and a deuterium lamp as a continuous source. Total cell pressure is 5.5 torr. The diode laser spectrometer is calibrated with ammonia lines as a reference where possible. The frequency of vibration-rotation lines is expressed as a function of rotational quantum number, fundamental vibrational frequency, and the rotational constants of the upper and lower vibrational states.

We propose a Langevin equation path integral groundstate (LePIGS) approach for the calculation of groundstate (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a groundstate formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.

A proposed liquid groundstate of metallic hydrogen at zero temperature is explored and a variational upper bound to the groundstate energy is calculated. The possibility that the metallic hydrogen is a liquid around the metastable point (rs = 1.64) cannot be ruled out. This conclusion crucially hinges on the contribution to the energy arising from the third order in the electron-proton interaction which is shown here to be more significant in the liquid phase than in crystals.

Full Text Available We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of groundstate solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of groundstate solutions can sometimes be approached by a numerical computation.

We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of groundstate solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of groundstate solutions can sometimes be approached by a numerical computation.

We generalize Morita's works [J. Phys. A 7, 289 (1974), 10.1088/0305-4470/7/2/014; J. Phys. A 7, 1613 (1974), 10.1088/0305-4470/7/13/015] on groundstates of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular groundstates. We illustrate the results and give the groundstate diagrams in several cases.

Full Text Available This article concerns the standing waves of a linearly coupled Schrodinger system which arises from nonlinear optics and condensed matter physics. The coefficients of the system are spatially dependent and have a mixed behavior: they are periodic in some directions and tend to positive constants in other directions. Under suitable assumptions, we prove that the system has a positive groundstate. In addition, when the L-infinity-norm of the coupling coefficient tends to zero, the asymptotic behavior of the groundstates is also obtained.

Antihydrogen atoms are confined in an Ioffe trap for 15 to 1000 seconds -- long enough to ensure that they reach their groundstate. Though reproducibility challenges remain in making large numbers of cold antiprotons and positrons interact, 5 +/- 1 simultaneously-confined groundstate atoms are produced and observed on average, substantially more than previously reported. Increases in the number of simultaneously trapped antithydrogen atoms H are critical if laser-cooling of trapped antihydrogen is to be demonstrated, and spectroscopic studies at interesting levels of precision are to be carried out.

A general computational method for the accurate calculation of rotationally and vibrationally excited states of tetraatomic molecules is developed. The resulting program is particularly appropriate for molecules executing wide-amplitude motions and isomerizations. The program offers a choice of coordinate systems based on Radau, Jacobi, diatom-diatom and orthogonal satellite vectors. The method includes all six vibrational dimensions plus three rotational dimensions. Vibration-rotation calculations with reduced dimensionality in the radial degrees of freedom are easily tackled via constraints imposed on the radial coordinates via the input file. Program summaryTitle of program: WAVR4 Catalogue number: ADUN Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUN Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: Persons requesting the program must sign the standard CPC nonprofit use license Computer: Developed under Tru64 UNIX, ported to Microsoft Windows and Sun Unix Operating systems under which the program has been tested: Tru64 Unix, Microsoft Windows, Sun Unix Programming language used: Fortran 90 Memory required to execute with typical data: case dependent No. of lines in distributed program, including test data, etc.: 11 937 No. of bytes in distributed program, including test data, etc.: 84 770 Distribution format: tar.gz Nature of physical problem: WAVR4 calculates the bound ro-vibrational levels and wavefunctions of a tetraatomic system using body-fixed coordinates based on generalised orthogonal vectors. Method of solution: The angular coordinates are treated using a finite basis representation (FBR) based on products of spherical harmonics. A discrete variable representation (DVR) [1] based on either Morse-oscillator-like or spherical-oscillator functions [2] is used for the radial coordinates. Matrix elements are computed using an efficient Gaussian quadrature in the angular coordinates and

The groundstate of an externally confined one-component Yukawa plasma is derived analytically. In particular, the radial density profile is computed. The results agree very well with computer simulations on three-dimensional spherical Coulomb crystals. We conclude in presenting an exact equation for the density distribution for a confinement potential of arbitrary geometry.

Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;

We trap cold, groundstate argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the groundstate atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39) C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10) cm(3) s(-1).

Calculations are presented for the fundamental vibration-rotation spectrum of H2 in fcc C60 (fullerite) lattices near 80 K using the approach and the parameters used by Herman and Lewis [Phys. Rev. B 73 (2006) 155408; in: E. Oks, M. Pindzola (Eds.) Spectral Line Shapes, AIP Conference Proceedings, No. 874, American Institute of Physics, 2006, pp. 162-176 (Proceedings of the 18th ICSLS)] at 293 K. Good agreement is found with recent DRIFT spectra of FitzGerald et al. [Personal communication, 2006]. It is argued that our approach cannot be extended to the 10 K spectrum without significant modification.

We examine the electronic groundstate of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are compared with those of infinite polyacene. We find that the groundstate of acenes that consist of more than seven fused benzene rings is an antiferromagnetic (in other words, open-shell singlet) state, and we show that this singlet is not necessarily a diradical, because the spatially separated magnetizations for the spin-up and spin-down electrons increase with the size of the acene. For example, our results indicate that there are about four spin-up electrons localized at one zigzag edge of 20-acene. The reason that both acenes and polyacene have the antiferromagnetic groundstate is due to the zigzag-shaped boundaries, which cause pi-electrons to localize and form spin orders at the edges. Both wider graphene ribbons and large rectangular-shaped polycyclic aromatic hydrocarbons have been shown to share this antiferromagnetic grou...

Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (i.e., usual magnetic moments) to be of sufficiently high quality, too. (orig.)

The groundstate of neutron-rich unbound $^{13}$Li was observed for the first time in a one-proton removal reaction from $^{14}$Be at a beam energy of 53.6 MeV/u. The $^{13}$Li groundstate was reconstructed from $^{11}$Li and two neutrons giving a resonance energy of 120$^{+60}_{-80}$ keV. All events involving single and double neutron interactions in the Modular Neutron Array (MoNA) were analyzed, simulated, and fitted self-consistently. The three-body ($^{11}$Li+$n+n$) correlations within Jacobi coordinates showed strong dineutron characteristics. The decay energy spectrum of the intermediate $^{12}$Li system ($^{11}$Li+$n$) was described with an s-wave scattering length of greater than -4 fm, which is a smaller absolute value than reported in a previous measurement.

Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (usual magnetic moments) to be of sufficiently high quality, too.

The Euclidean formulation of SU(2) Yang-Mills thermodynamics admits periodic, (anti)selfdual solutions to the fundamental, classical equation of motion which possess one unit of topological charge: (anti)calorons. A spatial coarse graining over the central region in a pair of such localised field configurations with trivial holonomy generates an inert adjoint scalar field $\\phi$, effectively describing the pure quantum part of the thermal groundstate in the induced quantum field theory. The latter's local vertices are mediated by just-not-resolved (anti)caloron centers of action $\\hbar$. This is the basic reason for a rapid convergence of the loop expansion of thermodynamical quantities, polarization tensors, etc., their effective loop momenta being severely constrained in entirely fixed and physical unitary-Coulomb gauge. Here we show for the limit of zero holonomy how (anti)calorons associate a temperature independent electric permittivity and magnetic permeability to the thermal groundstate of SU(2)$_{\\t...

We compute the strangeness content of the baryon groundstates based on an analysis of recent lattice simulations of the BMW, PACS, LHPC and HSC groups for the pion-mass dependence of the baryon masses. Our results rely on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. A simultaneous description of the lattice results of the BMW, LHPC, PACS and HSC groups is achieved. We predict the pion- and strangeness sigma terms and the pion-mass dependence of the octet and decuplet groundstates at different strange quark masses.

Rearrangements in Ground and Excited States, Volume 2 covers essays on the theoretical approach of rearrangements; the rearrangements involving boron; and the molecular rearrangements of organosilicon compounds. The book also includes essays on the polytopal rearrangement at phosphorus; the rearrangement in coordination complexes; and the reversible thermal intramolecular rearrangements of metal carbonyls. Chemists and people involved in the study of rearrangements will find the book invaluable.

Full Text Available In this article, we show the existence of groundstate solutions for the nonlinear Schrodinger equation with fractional Laplacian $$ (-Delta ^alpha u+ V(xu =lambda |u|^{p}uquadhbox{in $mathbb{R}^N$ for $alpha in (0,1$}. $$ We use the concentration compactness principle in fractional Sobolev spaces $H^alpha$ for $alpha in (0,1$. Our results generalize the corresponding results in the case $alpha =1$.

The authors describe a variational approach for solving the Holstein polaron model with dynamical quantum phonons on an infinite lattice. The method is simple, fast, extremely accurate, and gives ground and excited state energies and wavefunctions at any momentum k. The method can also be used to calculate coherent quantum dynamics for inelastic tunneling and for strongly driven polarons far from equilibrium.

The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic groundstates of various 2DEG systems directly probed in high temperature...... equilibrium conductivity measurements. We unambiguously identify two distinct classes of oxide heterostructures: For epitaxial perovskite/perovskite heterointerfaces (LaAlO3/SrTiO3, NdGaO3/SrTiO3, and (La,Sr)(Al,Ta)O3/SrTiO3), we find the 2DEG formation being based on charge transfer into the interface...

For a class of nonnegative, range-1 pair potentials in one-dimensional continuous space we prove that any classical groundstate of lower density {>=}1 is a tower-lattice, i.e. a lattice formed by towers of particles the heights of which can differ only by 1, and the lattice constant is 1. The potential may be flat or may have a cusp at the origin; it can be continuous, but its derivative has a jump at 1. The result is valid on finite intervals or rings of integer length and on the whole line.

Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

In this paper we conjecture the existence of a new "ground" state in quantum gravity, supplying a wave function for the inflationary Universe. We present its explicit perturbative expression in the connection representation, exhibiting the associated inner product. The state is chiral, dependent on the Immirzi parameter, and is the vacuum of a second quantized theory of graviton particles. We identify the physical and unphysical Hilbert sub-spaces. We then contrast this state with the perturbed Kodama state and explain why the latter can never describe gravitons in a de Sitter background. Instead, it describes self-dual excitations, which are composites of the positive frequencies of the right-handed graviton and the negative frequencies of the left-handed graviton. These excitations are shown to be unphysical under the inner product we have identified. Our rejection of the Kodama state has a moral tale to it: the semi-classical limit of quantum gravity can be the wrong path for making contact with reality (w...

It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true groundstate of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

A systematic study of the groundstate properties of the entire chains of even even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82 and 126 has been carried out using relativistic mean field (rmf) plus Bardeen Cooper Schrieffer (BCS) approach. Our present investigation includes deformation, binding energy, two proton separation energy, single particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using non relativistic approach (Skyrme Hartree Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip lines, the (Z,N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.

We have systematically studied the thermodynamic stabilities of various phases of the nitrides of the platinum metal elements using density functional theory. We show that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in which the metal ions occupy simple tetragonal lattice sites, have lower formation enthalpies at ambient conditions than any previously proposed structures. The region of stability can extend up to 17 GPa for PtN{sub 2}. Furthermore, we show that according to calculations using the local density approximation, these new compounds are also thermodynamically stable at ambient pressure and thus may be the groundstate phases for these materials. We further discuss the fact that the local density and generalized gradient approximations predict different values of the absolute formation enthalpies as well different relative stabilities between simple tetragonal and the pyrite or marcasite structures.

In total, 521 vibrational-rotational spectral lines of the Δv = 1 transitions of 69GaF and 71GaF up to bands v = 5-4 and 4-3, respectively, were recorded in emission with a Fourier-transform spectrometer at unapodized resolution 0.010 cm-1 in range 625-660 cm-1. The response of a HgCdTe detector enforced the lower limit, 625 cm-1. To calibrate accurately the spectral lines, the absorption spectrum of CO2 was simultaneously recorded, using dual sample cells, to serve as wavenumber standards. A set of 782 spectral lines comprising all present vibrational-rotational spectra of 69GaF and 71GaF, the reported laser-diode measurements of the Δv = 1 band sequence and the reported rotational spectra was subjected to a global multi-isotopologue analysis through fitting with 11 isotopically invariant, irreducible molecular parameters in a single set. Normalized standard deviation 1.093 indicates a satisfactory fit. For the effects of the breakdown of the Born-Oppenheimer approximation on GaF, the values of non-Born-Oppenheimer parameters ΔBGa, ΔωGa and r1qGa(=r1qF) are experimentally determined for the first time. To facilitate the calculations or predictions of spectral frequencies, the values of the Dunham coefficients of 24 Yij and 81 band parameters for both 69GaF and 71GaF were back-calculated with uncertainties using the 11 evaluated molecular parameters. To date, various types of effective Be, re, ωe, and k have been reported for GaF. Because, in the present work, Dunham coefficients Yij are algebraically expressed with the genuine Be, ωe, ai (i = 1, …) and the non-Born-Oppenheimer correction parameters, the exact expressions for the physical significance of effective quantities are derivable. The various effective quantities of Be, re, ωe and k calculated with these expressions for the physical significance and the determined values of the fitted parameters of GaF agree satisfactorily with the reported values. The physical significance of the conventional

An efficient angular momentum method is presented and used to derive analytic expressions for the vibration-rotational kinetic energy operator of polyatomic molecules.The vibration-rotational kinetic energy operator is expressed in terms of the total angular momentum operator J,the angular momentum operator J and the momentum operator p conjugate to Z in the molecule-fixed frame Not only the method of derivation is simpler than that in the previous work,but also the expressions ot the kinetic energy operators arc more compact.Particularly,the operator is easily applied to different vibrational or rovibrational problems of the polyatomic molecules by variations of matrix elements Gn of a mass-dependent constant symmetric matrix

The vibration-rotational kinetic energy operators of four-particle system in various coordinates are derived using a new and simple angular momentum method. The operators are respectively suitable for studying the systems described by scattering coordinate, valence coordinate, Radau coordinate, Radau/Jacobi and Jacobi/valence hybrid coordinates and so on. Certain properties of these operators and their possible applications are discussed.

Quantum ground-state problems are computationally hard problems; for general many-body Hamiltonians, there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the groundstate is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the groundstate by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10^-5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wavefunctions than c...

Despite being an important prototype molecule for intramolecular proton tunnelling, the far-IR spectrum of the internally hydrogen-bonded species malonaldehyde (C_3O_2H_4) is not yet well understood. In the talk I gave at the ISMS meeting in 2015 I discussed the high-resolution spectra we obtained at the Canadian Light Source synchrotron in Saskatoon, Saskatchewan. These spectra include a number of fundamental vibrational bands in the 100-2000 cm-1 region. In our efforts to analyze these bands we have noticed that our groundstate combination differences show a large drift (up to an order of magnitude larger than our experimental error) away from those calculated using constants established by Baba et al., particularly in regions of high J (above 30) and low Ka (below 5). An examination of the previous microwave and far-IR studies reveals that this region of J-Ka space was not represented in the lines that Baba et al. used to generate the values for their fitting parameters. By including our own measurements in the fitting, we were able to improve the characterization of the groundstate so that it is now consistent with all of the existing data. This characterization now covers a much larger range of J-Ka space and has enabled us to make significant progress in analyzing our far-IR synchrotron spectra. These include an excited vibrational state at 241 cm-1 as well as several states split by the tunnelling effect at higher wavenumber. T. Baba, T. Tanaka, I. Morino, K. M. T. Yamada, K. Tanaka. Detection of the tunneling-rotation transitions of malonaldehyde in the submillimeter-wave region. J. Chem. Phys., 110. 4131-4133 (1999) P. Turner, S. L. Baughcum, S. L. Coy, Z. Smith. Microwave Spectroscopic Study of Malonaldehyde. 4. Vibration-Rotation Interaction in Parent Species. J. Am. Chem. Soc., 106. 2265-2267 (1984) D. W. Firth, K. Beyer, M. A. Dvorak, S. W. Reeve, A. Grushow, K. R. Leopold. Tunable far-infrared spectroscopy of malonaldehyde. J. Chem. Phys., 94. 1812

We study the half-lives of some nuclei via the alpha-decay process from groundstate to groundstate. To go through the problem, we have considered a potential model with Yukawa proximity potential and have thereby calculated the half-lives. The comparison with the existing data is motivating.

We use the coupled cluster expansion [exp(S) method] to generate the complete groundstate correlations due to the NN interaction. Part of this procedure is the calculation of the two-body G matrix inside the nucleus in which it is being used. This formalism is being applied to 16O in a configuration space of 50ħω. The resulting groundstate wave function is used to calculate the binding energy and one- and two-body densities for the groundstate of 16O.

We use the coupled cluster expansion ($\\exp(S)$ method) to generate the complete groundstate correlations due to the $NN$ interaction. Part of this procedure is the calculation of the two-body ${\\mathbf G}$ matrix inside the nucleus in which it is being used. This formalism is being applied to $^{16}$O in a configuration space of 35 $\\hbar\\omega$. The resulting groundstate wave function is used to calculate the binding energy and one- and two-body densities for the groundstate of~$^{16}$O.

We investigate the groundstates of classical Heisenberg spin systems which have point group symmetry. Examples are the regular polygons (spin rings) and the seven quasi-regular polyhedra including the five Platonic solids. For these examples, groundstates with special properties, e.g. coplanarity or symmetry, can be completely enumerated using group-theoretical methods. For systems having coplanar (anti-) groundstates with vanishing total spin we also calculate the smallest and largest energies of all states having a given total spin S. We find that these extremal energies depend quadratically on S and prove that, under certain assumptions, this happens only for systems with coplanar S = 0 groundstates. For general systems the corresponding parabolas represent lower and upper bounds for the energy values. This provides strong support and clarifies the conditions for the so-called rotational band structure hypothesis which has been numerically established for many quantum spin systems.

We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic groundstate problem.

U.S. Geological Survey, Department of the Interior — This image shows national-scale patterns of naturally occurring arsenic in potable ground-water resources of the continental United States. The image was generated...

This article is concerned with the nonlinear Dirac equations Under suitable assumptions on the nonlinearity, we establish the existence of groundstate solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.

We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two groundstate atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality of...

-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the borromean groundstate should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states...

We introduce a general analytic approach to the study of factorization points and factorized groundstates in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable groundstates in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.

A new Quasiparticle Random Phase Approximation approach is presented. The corresponding groundstate is variationally determined and exhibits a minimum energy. New solutions for the groundstate, some with spontaneously broken symmetry, of a solvable Hamiltonian are found. A non-iterative procedure to solve the non-linear QRPA equations is used and thus all possible solutions are found. These are compared with the exact results as well as with the solutions provided by other approaches.

The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.

The vibrational-rotational dependence of the nuclear quadrupole coupling constant (NQCC) for the isotopes 2H, 7Li, 23Na, 39K, and 35Cl is analysed in detail for the diatomic Group 1 chlorides HCl, LiCl, NaCl and KCl. The potential energy curves were calculated pointwise by using coupled cluster techniques. The electric field gradients (EFGs) and dipole moments were obtained analytically from a QCISD procedure using the Z vector method. Generally the calculated spectroscopic properties are in very good agreement with experimental data. Relativistic effects taken into account by a coupled cluster Douglas-Kroll procedure can safely be neglected for the electric field gradients up to potassium. The Inglis model which explains the trend and magnitudes of EFGs within an ionic model of weakly polarized atoms is analysed. According to this model the derivatives of the EFG, ∂nq (R)/∂Rn , with respect to the internuclear distance R should show alternating sign behaviour with increasing power n. Hence, the mechanical anharmonicity (deviation from Hooke's law potential) and the electrical anharmonicity (curvature of q(R)) are of different sign, and we expect partial cancellation of anharmonicity effects in the vibrational dependence of the NQCCs. Nevertheless, a perturbative vibrational-rotational analysis reveals a strong dependence of the chlorine and Group 1 element NQCCs on the vibrational level due to dominating mechanical anharmonicity.

Full Text Available It has been shown numerically that systems of particles interacting with isotropic “stealthy” bounded long-ranged pair potentials (similar to Friedel oscillations have classical groundstates that are (counterintuitively disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate groundstates in d-dimensional Euclidean space R^{d} is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility that apply to any ground-state ensemble as a function of ρ in any d, and we show how disordered degenerate groundstates arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g_{2}(r and structure factor S(k must obey for any d. We then specialize our results to the canonical ensemble (in the zero-temperature limit by exploiting an ansatz that stealthy states behave remarkably like “pseudo”-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g_{2}(r and S(k are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive

It has been shown numerically that systems of particles interacting with isotropic "stealthy" bounded long-ranged pair potentials (similar to Friedel oscillations) have classical groundstates that are (counterintuitively) disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate groundstates in d -dimensional Euclidean space Rd is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility) that apply to any ground-state ensemble as a function of ρ in any d , and we show how disordered degenerate groundstates arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g2(r ) and structure factor S (k ) must obey for any d . We then specialize our results to the canonical ensemble (in the zero-temperature limit) by exploiting an ansatz that stealthy states behave remarkably like "pseudo"-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g2(r ) and S (k ) are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive accurate analytical

Rayleigh-Schroedinger perturbation theory is an effective and popular tool for describing low-lying vibrational and rotational states of molecules. This method, in conjunction with ab initio techniques for computation of electronic potential energy surfaces, can be used to calculate first-principles molecular vibrational-rotational energies to successive orders of approximation. Because of mathematical complexities, however, such perturbation calculations are rarely extended beyond the second order of approximation, although recent work by Herbert has provided a formula for the nth-order energy correction. This report extends that work and furnishes the remaining theoretical details (including a general formula for the Rayleigh-Schroedinger expansion coefficients) necessary for calculation of energy corrections to arbitrary order. The commercial computer algebra software Mathematica is employed to perform the prohibitively tedious symbolic manipulations necessary for derivation of generalized energy formulae in terms of universal constants, molecular constants, and quantum numbers. As a pedagogical example, a Hamiltonian operator tailored specifically to diatomic molecules is derived, and the perturbation formulae obtained from this Hamiltonian are evaluated for a number of such molecules. This work provides a foundation for future analyses of polyatomic molecules, since it demonstrates that arbitrary-order perturbation theory can successfully be applied with the aid of commercially available computer algebra software.

We analyze the problem of how different groundstates associated with the same set of Hamiltonian parameters evolve after a sudden quench. To realize our analysis we define a quantitative approach to the local distinguishability between different groundstates of a magnetically ordered phase in terms of the trace distance between the reduced density matrices obtained by projecting two groundstates in the same subset. Before the quench, regardless of the particular choice of subset, any system in a magnetically ordered phase is characterized by groundstates that are locally distinguishable. On the other hand, after the quench, the maximum distinguishability shows an exponential decay in time. Hence, in the limit of very long times, all the information about the particular initial groundstate is lost even if the systems are integrable. We prove our claims in the framework of the magnetically ordered phases that characterize both the X Y and the N -cluster Ising models. The fact that we find similar behavior in models within different classes of symmetry makes us confident about the generality of our results.

The study of quantum mechanical bound states is as old as quantum theory itself. Yet, it took many years to realize that three-body Borromean systems that are bound when any two-body subsystem is unbound are abundant in nature. Here we demonstrate the existence of Borromean systems of spin-polarized (spinless) identical fermions in two spatial dimensions. The groundstate with zero orbital (planar) angular momentum exists in a Borromean window between critical two- and three-body strengths. The doubly degenerate first excited states of angular momentum one appears only very close to the two-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the Borromean groundstate should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states in two dimensions.

In this study, the groundstate energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the groundstate energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the groundstate energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653

Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the groundstate energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the groundstate energy of Beryllium. Our calculation gives good estimation for the groundstate energy of the Beryllium atom comparing with the corresponding exact data.

The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized groundstates below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized groundstates and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.

In human society, a lot of social phenomena can be concluded into a mathematical problem called the bipartite matching, one of the most well known model is the marriage problem proposed by Gale and Shapley. In this article, we try to find out some intrinsic properties of the groundstate of this model and thus gain more insights and ideas about the matching problem. We apply Kuhn-Munkres Algorithm to find out the numerical groundstate solution of the system. The simulation result proves the previous theoretical analysis using replica method. In the result, we also find out the amount of blocking pairs which can be regarded as a representative of the system stability. Furthermore, we discover that the connectivity in the bipartite matching problem has a great impact on the stability of the groundstate, and the system will become more unstable if there were more connections between men and women.

The SU(N) Heisenberg model with various single-row representations is investigated by quantum Monte Carlo simulations. While the zero-temperature phase boundary agrees qualitatively with the theoretical predictions based on the 1/N expansion, some unexpected features are also observed. For N> or =5 with the fundamental representation, for example, it is suggested that the groundstates possess exact or approximate U(1) degeneracy. In addition, for the representation of Young tableau with more than one column, the groundstate shows no valence-bond-solid order even at N greater than the threshold value.

We study the Hartree-Fock approximation of graphene in infinite volume, with instantaneous Coulomb interactions. First we construct its translation-invariant groundstate and we recover the well-known fact that, due to the exchange term, the effective Fermi velocity is logarithmically divergent at zero momentum. In a second step we prove the existence of a groundstate in the presence of local defects and we discuss some properties of the linear response to an external electric field. All our results are non perturbative.

Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine groundstate. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational groundstate (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE

The Dirac spin liquid groundstate of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities. This has been suggested as the reason why it does not emerge as the groundstate in large-scale numerical calculations. However, previous attempts to observe these instabilities have failed. We report on the discovery of a projected BCS state with lower energy than the projected Dirac spin liquid state which provides new insight into the stability of the groundstate of the kagome antiferromagnet. The new state has three remarkable features. First, it breaks spatial symmetry in an unusual way that may leave spinons deconfined along one direction. Second, it breaks the U(1) gauge symmetry down to Z(2). Third, it has the spatial symmetry of a previously proposed "monopole" suggesting that it is an instability of the Dirac spin liquid. The state described herein also shares a remarkable similarity to the distortion of the kagome lattice observed at low Zn concentrations in Zn-paratacamite and in recently grown single crystals of volborthite suggesting it may already be realized in these materials.

We study the growth of the groundstate degeneracy in the Kronecker model of quiver quantum mechanics. This is the simplest quiver with two gauge groups and bifundamental matter fields, and appears universally in the context of BPS state counting in four-dimensional N=2 systems. For large ranks, the groundstate degeneracy is exponential with slope a modular function that we are able to compute at integral values of its argument. We also observe that the exponential of the slope is an algebraic number and determine its associated algebraic equation explicitly in several examples. The speed of growth of the degeneracies, together with various physical features of the bound states, suggests a dual string interpretation.

This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped groundstate atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

The debate around the potential superiority of quantum annealers over their classical counterparts has been ongoing since the inception of the field. Recent technological breakthroughs, which have led to the manufacture of experimental prototypes of quantum annealing optimizers with sizes approaching the practical regime, have reignited this discussion. However, the demonstration of quantum annealing speedups remains to this day an elusive albeit coveted goal. We examine the power of quantum annealers to provide a different type of quantum enhancement of practical relevance, namely, their ability to serve as useful samplers from the ground-state manifolds of combinatorial optimization problems. We study, both numerically by simulating stoquastic and non-stoquastic quantum annealing processes, and experimentally, using a prototypical quantum annealing processor, the ability of quantum annealers to sample the ground-states of spin glasses differently than thermal samplers. We demonstrate that (i) quantum annealers sample the ground-state manifolds of spin glasses very differently than thermal optimizers (ii) the nature of the quantum fluctuations driving the annealing process has a decisive effect on the final distribution, and (iii) the experimental quantum annealer samples ground-state manifolds significantly differently than thermal and ideal quantum annealers. We illustrate how quantum annealers may serve as powerful tools when complementing standard sampling algorithms.

We propose an explicit construction of the leading terms in the asymptotic expansion of the groundstate wave function of BFSS SU(N) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.

We propose an explicit construction of the leading terms in the asymptotic expansion of the groundstate wave function of BFSS SU( N ) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.

The groundstate branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...

The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...

Line coupling coefficients resulting from rotational excitation of CO perturbed by He are computed within the infinite order sudden approximation (IOSA) and within the energy corrected sudden approximation (ECSA). The influence of this line coupling on the 1-0 CO-He vibration-rotation band shape is then computed for the case of weakly overlapping lines in the 292-78 K temperature range. The IOS and ECS results differ only at 78 K by a weak amount at high frequencies. Comparison with an additive superposition of Lorentzian lines shows strong modifications in the troughs between the lines. These calculated modifications are in excellent quantitative agreement with recent experimental data for all the temperatures considered. The applicability of previous approaches to CO-He system, based on either the strong collision model or exponential energy gap law, is also discussed.

We study the spectrum of light plasmons in the (gapped and gapless) two-flavor color superconducting phases and its connection with the chromomagnetic instabilities and the structure of the groundstate. It is revealed that the chromomagnetic instabilities in the 4-7th and 8th gluonic channels correspond to two very different plasmon spectra. These spectra lead us to the unequivocal conclusion about the existence of gluonic condensates (some of which can be spatially inhomogeneous) in the groundstate. We also argue that spatially inhomogeneous gluonic condensates should exist in the three-flavor quark matter with the values of the mass of strange quark corresponding to the gapless color-flavor locked state.

It is known that Berry curvature of the band structure of certain crystals can lead to effective noncommutativity between spatial coordinates. Using the techniques of twisted quantum field theory, we investigate the question of the formation of a paired state of twisted fermions in such a system. We find that to leading order in the noncommutativity parameter, the gap between the non-interacting groundstate and the paired state is {\\it smaller} compared to its commutative counterpart. This suggests that BCS type superconductivity, if present in such systems, is more fragile and easier to disrupt.

We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed groundstate of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet groundstate (5A1g is 250 meV above the groundstate) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.

We continue the investigations of groundstate properties of closed-shell nuclei using the Argonne v18 realistic NN potential, together with the Urbana IX three-nucleon interaction. The groundstate wave function is used to calculate the charge form factor and charge density. Starting with the groundstate wave function of the closed-shell nucleus, we use the equation of motion technique to calculate the groundstate and excited states of a neighboring nucleus. We then generate the corresponding magnetic form factor. We correct for distortions due to the interaction between the electron probe and the nuclear Coulomb field using the DWBA picture. We compare our results with the available experimental data. Even though our presentation will focus mainly on the ^16O and ^15N nuclei, results for other nuclei in the p and s-d shell will also be presented.

Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy \\frac{1}{2}{{\\hslash }}ω in each mode, i.e., the zero-point Planck spectrum. While this classical theory explains many quantum phenomena related to harmonic oscillator problems, hard results on nonlinear systems are still lacking. In this work the hydrogen groundstate is studied by numerically solving the Abraham-Lorentz equation in the dipole approximation. First the stochastic Gaussian field is represented by a sum over Gaussian frequency components, next the dynamics is solved numerically using OpenCL. The approach improves on work by Cole and Zou 2003 by treating the full 3d problem and reaching longer simulation times. The results are compared with a conjecture for the groundstate phase space density. Though short time results suggest a trend towards confirmation, in all attempted modellings the atom ionises at longer times.

We investigate the ground-state phase diagram of a spin-1 diamond chain. Owing to a series of conservation laws, any eigenstate of this system can be expressed using the eigenstates of finite odd-length chains or infinite chains with spins 1 and 2. The groundstate undergoes quantum phase transitions with varying λ, a parameter that controls frustration. Exact upper and lower bounds for the phase boundaries between these phases are obtained. The phase boundaries are determined numerically in the region not explored in a previous work [Takano et al., https://doi.org/10.1088/0953-8984/8/35/009" xlink:type="simple">J. Phys.: Condens. Matter 8, 6405 (1996)].

A central problem in many-body quantum physics is the determination of the groundstate of a thermodynamically large physical system. We construct a cluster expansion for groundstates of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the groundstate of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).

An analysis of ground-state combination differences in the ν2( A1) fundamental band of 12CH 3D ( ν0 = 2200.03896 cm -1) has been made to yield values for the rotational constants B0, D0J, D0JK, H0JJJ, H0JJK, H0JKK, LJJJJ, L0JJJK, and order of magnitude values for L0JJKK and L0JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A1A2 levels ( J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.

We study the groundstate, sum a_X |X>, of N hard-core bosons on a finite lattice in configuration space, X={x_1,...,x_N}. All a_X being positive, the ratios a_X / sum a_Y can be interpreted as probabilities P_a (X). Let E denote the energy of the groundstate and B_X the number of nearest-neighbor particle-hole pairs in the configuration X. We prove the concentration of P_a to X's with B_X in a sqrt(|E|)-neighborhood of |E|, show that the average of a_X over configurations with B_X=n increas...

Full Text Available A central problem in many-body quantum physics is the determination of the groundstate of a thermodynamically large physical system. We construct a cluster expansion for groundstates of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

Color superconductors in which quarks of the same flavor form Cooper pairs are investigated. These Cooper pairs carry total spin one. A systematic group-theoretical classification of possible phases in a spin-one color superconductor is presented, revealing parallels and differences to the theory of superfluid $^3$He. General expressions for the gap parameter, the critical temperature, and the pressure are derived and evaluated for several spin-one phases, with special emphasis on the angular structure of the gap equation. It is shown that, in a spin-one color superconductor, the (transverse) A phase is expected to be the groundstate. This is in contrast to $^3$He, where the groundstate is in the B phase.

Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous groundstate cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a novel technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.

A central problem in many-body quantum physics is the determination of the groundstate of a thermodynamically large physical system. We construct a cluster expansion for groundstates of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion groundstate in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion groundstates can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices.

Terahertz absorption spectroscopy was employed to measure the groundstate pure rotational transitions of the water isotopologue HD18O . A total of 105 pure rotational transitions were observed in the 0.5-5.0 THz region with ∼ 100 kHz accuracy for the first time. The observed positions were fit to experimental accuracy using the Euler series expansion of the asymmetric-top Hamiltonian together with the literature Microwave, Far-IR and IR data in the groundstate and ν2 . The new measurements and predictions reported here support the analysis of astronomical observations by high-resolution spectroscopic telescopes such as SOFIA and ALMA where laboratory rest frequencies with uncertainties of 1 MHz or less are required for proper analysis of velocity resolved astrophysical data.

High-resolution FTIR ro-vibrational spectra of the 13C12CH4 molecule in the region of 600-1700 cm-1, where the bands ν3, ν12 and ν2 are located, were recorded and analyzed with the Hamiltonian model. This model takes resonance interactions between these three bands as well as strong interactions with six neighboring bands, ν10, ν8, ν7, ν4, ν6, and 2ν10 into account. More than 3800 ro-vibrational transitions belonging to the bands ν3, ν12, ν2 and 2ν10 were assigned (for the first time for the ν2, ν3 and 2ν10 bands) with the maximum values of quantum numbers Jmax. / Kamax . equal to 22/8, 52/18, 30/11 and 27/12, respectively. On this basis, a set of 62 vibrational, rotational, centrifugal distortion and resonance interaction parameters was obtained from the weighted fit. These parameters reproduce 1562 initial "experimental" ro-vibrational energy levels obtained from unblended lines with the rms error drms = 2.6 ×10-4cm-1 . Furthermore, groundstate parameters of the 13C12CH4 molecule were improved.

We propose a simple approach to predict the angular momentum I groundstates (Ig.s.) probabilities of many-body systems without diagonalization of the hamiltonian using random interactions. It is suggested that the 0g.s. dominance in boson systems and even valence nucleon systems is not given by the model space as previously assumed, but by specific two-body interactions. (author)

A large class of topological orders can be understood and classified using the string-net condensation picture. These topological orders can be characterized by a set of data (N, d_i, F^{ijk}_{lmn}, \\delta_{ijk}). We describe a way to detect this kind of topological order using only the groundstate wave function. The method involves computing a quantity called the ``topological entropy'' which directly measures the quantum dimension D = \\sum_i d^2_i.

We propose a method to find exact groundstate solutions to reduced models of the SU($N$) invariant matrix model arising from the quantization of the 11-dimensional supermembrane action in the light-cone gauge. We illustrate the method by applying it to lower dimensional toy models and for the SU(2) group. This approach could, in principle, be used to find groundstate solutions to the complete 9-dimensional model and for any SU($N$) group. The Hamiltonian, the supercharges and the constraints related to the SU($2$) symmetry are built from operators that generate a multicomponent spinorial wave function. The procedure is based on representing the fermionic degrees of freedom by means of Dirac-like gamma matrices, as was already done in the first proposal of supersymmetric (SUSY) quantum cosmology. We exhibit a relation between these finite $N$ matrix theory groundstate solutions and SUSY quantum cosmology wave functions giving a possible physical significance of the theory even for finite $N$.

Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or “invisible” electronic groundstates in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between groundstates can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. PMID:23054836

We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from $^{16}$O to $A=339$. The calculations are based on the finite-range droplet macroscopic model and the folded-Yukawa single-particle microscopic model. Relative to our FRDM(1992) mass table in {\\sc Atomic Data and Nuclear Data Tables} [{\\bf 59} 185 (1995)], the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allows us to determine one additional macroscopic-model parameter, the density-symmetry coefficient $L$, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some high...

The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description.

We study the groundstates of lattice Hamiltonians that are invariant under permutations, in the limit where the number of lattice sites N→∞. For spin systems, these are product states, a fact that follows directly from the quantum de Finetti theorem. For fermionic systems, however, the problem is very different, since mode operators acting on different sites do not commute, but anticommute. We construct a family of fermionic states, F, from which such groundstates can be easily computed. They are characterized by few parameters whose number only depends on M, the number of modes per lattice site. We also give an explicit construction for M=1,2. In the first case, F is contained in the set of Gaussian states, whereas in the second it is not. Inspired by that construction, we build a set of fermionic variational wave functions, and apply it to the Fermi-Hubbard model in two spatial dimensions, obtaining results that go beyond the generalized Hartree-Fock theory.

It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh-Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the groundstate's spatial extension is comparable to L. Once the binding strength is so strong that the groundstate's extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

The process of photoassociation generally results in a distribution of vibrational levels in the electronic groundstate that is energetically close to the dissociation limit. Several schemes have appeared that aim to transfer the population from the higher vibrational levels to lower ones, especially the ground vibrational state. We demonstrate continuous production of vibrationally cooled Rb2 using optical pumping. The vibrationally cooled molecules are produced in three steps. First, we use a dedicated photoassociation laser to produce molecules in high vibrational levels of the X1Σg+ state. Second, a broadband fiber laser at 1071 nm is used to transfer the molecules to lower vibrational levels via optical pumping through the A1Σu+ state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels where ν superluminescent diode near 685 nm that has its frequency spectrum shaped. The resulting vibrational distributions are probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.

Full Text Available .One of the goals in quantum simulation is to adiabatically generate the groundstate of a complicated Hamiltonian by starting with the groundstate of a simple Hamiltonian and slowly evolving the system to the complicated one. If the evolution is adiabatic and the initial and final groundstates are connected due to having the same symmetry, then the simulation will be successful. But in most experiments, adiabatic simulation is not possible because it would take too long, and the system has some level of diabatic excitation. In this work, we quantify the extent of the diabatic excitation even if we do not know {it a priori} what the complicated groundstate is. Since many quantum simulator platforms, like trapped ions, can measure the probabilities to be in a product state, we describe techniques that can employ these simple measurements to estimate the probability of being in the groundstate of the system after the diabatic evolution. These techniques do not require one to know any properties about the Hamiltonian itself, nor to calculate its eigenstate properties. All the information is derived by analyzing the product-state measurements as functions of time.

We report on the realization of an ultracold mixture of lithium atoms in the groundstate and ytterbium atoms in the excited metastable 3P2 state. Such a mixture can support broad magnetic Feshbach resonances which may be utilized for the production of ultracold molecules with an electronic spin degree of freedom, as well as novel Efimov trimers. We investigate the interaction properties of the mixture in the presence of an external magnetic field and find an upper limit for the background interspecies two-body inelastic decay coefficient of K'2 < 3e-12 cm^3/s for the 3P2 m_J=-1 substate. We calculate the dynamic polarizabilities of the Yb 3P2 magnetic substates for a range of wavelengths, and find good agreement with our measurements at 1064nm. Our calculations also allow the identification of magic frequencies where Yb ground and metastable states are identically trapped and the determination of the interspecies van der Waals coefficients.

Using nuclear quadrupole resonance, the phase diagram of 1111 R FeAsO1 -xFx (R =La , Ce, Sm) iron pnictides is constructed as a function of the local charge distribution in the paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Compounds based on magnetic rare earths (Ce, Sm) display a unified behavior, and comparison with La-based compounds reveals the detrimental role of static iron 3 d magnetism on superconductivity, as well as a qualitatively different evolution of the latter at high doping. It is found that the LD-like regions fully account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by superconductivity but limited by dilution effects, in agreement with two-dimensional (2D) (respectively three-dimensional) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic (respectively magnetic). The LD-like regions are not intrinsically supportive of superconductivity, contrary to the HD-like regions, as evidenced by the well-defined Uemura relation between the superconducting transition temperature and the superfluid density when accounting for the proximity effect. This leads us to propose a complete description of the interplay of groundstates in 1111 pnictides, where nanoscopic regions compete to establish the groundstate through suppression of superconductivity by static magnetism, and extension of superconductivity by proximity effect.

We study the convergence properties of a truncation scheme in describing the groundstate properties of a many-particle system of fermions. The model wave function is built within a multiconfiguration mixing approach where the many-body wave function is described as a superposition of multiparticle-multihole configurations constructed upon a Slater determinant. The convergence properties of physical quantities such as correlation energies and single-particle occupation probabilities in terms of the increasing number of particle-hole configurations are investigated for the case of an exactly solvable pairing hamiltonian.

Beta-decay of {sup 59}Mn has been studied at PSB-ISOLDE, CERN. The intense and pure Mn beam was produced using the Resonance Ionization Laser Ion Source (RILIS). Based on the measured {beta}-decay rates the ground-state spin and parity are proposed to be J{sup {pi}} = 5/2{sup -}. This result is consistent with the systematic trend of the odd-A Mn nuclei and extends the systematics one step further towards the neutron drip line. (orig.)

A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich 110Ru (t1/2 = 12 s) isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the groundstate provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations.

Evidence for the groundstate of the neutron-unbound nucleus 26O was observed for the first time in the single proton-knockout reaction from a 82 MeV/u 27F beam. Neutrons were measured in coincidence with 24O fragments. 26O was determined to be unbound by 150+50-150 keV from the observation of low-energy neutrons. This result agrees with recent shell model calculations based on microscopic two- and three-nucleon forces.

We report on the first observation of dineutron emission in the decay of Be16. A single-proton knockout reaction from a 53MeV/u B17 beam was used to populate the groundstate of Be16. Be16 is bound with respect to the emission of one neutron and unbound to two-neutron emission. The dineutron character of the decay is evidenced by a small emission angle between the two neutrons. The two-neutron separation energy of Be16 was measured to be 1.35(10) MeV, in good agreement with shell model calculations, using standard interactions for this mass region.

The groundstate of an externally confined one-component Yukawa plasma is derived analytically using the local density approximation (LDA). In particular, the radial density profile is computed. The results are compared with the recently obtained mean-field (MF) density profile \\cite{henning.pre06}. While the MF results are more accurate for weak screening, LDA with correlations included yields the proper description for large screening. By comparison with first-principle simulations for three-dimensional spherical Yukawa crystals we demonstrate that both approximations complement each other. Together they accurately describe the density profile in the full range of screening parameters.

Tetraphenylhexaazaanthracene, TPHA-1, is a fluorescent zwitterionic biscyanine with a closed-shell singlet groundstate. TPHA-1 overcomes its weak 16π antiaromaticity by partitioning its π system into 6π positive and 10π negative cyanines. The synthesis of TPHA-1 is low yielding and accompanied by two analogous TPHA isomers: the deep red, non-charge-separated, quinoidal TPHA-2, and the deep green TPHA-3 that partitions into two equal but oppositely charged 8π cyanines. The three TPHA isomers are compared.

The groundstate hyperfine splitting values of high Z hydrogenlike ions are calculated. The relativistic, nuclear and QED corrections are taken into account. The nuclear magnetization distribution correction (the Bohr-Weisskopf effect) is evaluated within the single particle model with the g_{S}-factor chosen to yield the observed nuclear moment. An additional contribution caused by the nuclear spin-orbit interaction is included in the calculation of the Bohr-Weisskopf effect. It is found that the theoretical value of the wavelength of the transition between the hyperfine splitting components in ^{165}Ho^{66+} is in good agreement with experiment.

Principal-series oscillator strengths and ground-state photoionization cross sections are computed for sodium, potassium, rubidium, and cesium. The degree of polarization of the photoelectrons is also predicted for each atom. The core-polarization correction to the dipole transition moment is included in all of the calculations, and the spin-orbit perturbation of valence-p-electron orbitals is included in the calculations of the Rb and Cs oscillator strengths and of all the photoionization cross sections. The results are compared with recent measurements.

The density of states and the spectral density of electrons in quantum wells with charged impurities are calculated with use of a multiple-scattering method. The impurity-density-dependent broadening and the gradual merging of the ground (1s) and excited (2p+/-,2s) impurity levels into impurity bands are investigated. At low density the shapes of the 1s, 2p+/-, and 2s spectral densities are found to be in excellent agreement with the analytical results obtained for the ideal two-dimensional Coulomb problem.

We study the nonequilibrium properties of a nonergodic random quantum chain in which highly excited eigenstates exhibit critical properties usually associated with quantum critical groundstates. The groundstate and excited states of this system belong to different universality classes, characterized by infinite-randomness quantum critical behavior. Using strong-disorder renormalization group techniques, we show that the crossover between the zero and finite energy density regimes is universal. We analytically derive a flow equation describing the unitary dynamics of this isolated system at finite energy density from which we obtain universal scaling functions along the crossover.

We establish the uniqueness of groundstates of some coupled nonlinear Schrodinger systems in the whole space. We firstly use Schwartz symmetrization to obtain the existence of groundstates for a more general case. To prove the uniqueness of groundstates, we use the radial symmetry of the groundstates to transform the systems into an ordinary differential system, and then we use the integral forms of the system. More interestingly, as an application of our uniqueness results, we derive a s...

Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic groundstate. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne-Kr mixed clusters.

Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic groundstate. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238

In 1993, Baxter gave 2{sup m{sub Q}} eigenvalues of the transfer matrix of the N-state superintegrable chiral Potts model with the spin-translation quantum number Q, where m{sub Q} = lfloor(NL - L - Q)/Nrfloor. In our previous paper we studied the Q = 0 ground-state sector, when the size L of the transfer matrix is chosen to be a multiple of N. It was shown that the corresponding {tau}{sub 2} matrix has a degenerate eigenspace generated by the generators of r = m{sub 0} simple sl{sub 2} algebras. These results enable us to express the transfer matrix in the subspace in terms of these generators E{sup {+-}}{sub m} and H{sub m} for m = 1, ..., r. Moreover, the corresponding 2{sup r} eigenvectors of the transfer matrix are expressed in terms of rotated eigenvectors of H{sub m}.

The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the groundstate have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states,which were further confirmed by the vibrational analysis. The obtained results show that the reaction process of the two-bond (three-body) simultaneous cleavage Me2(CN)C-N=Nleading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.

Using the different level of methods B3P86, BLYP, B3PW91, HF, QCISD, CASSCF (4,4) and MP2 with the various basis functions 6-311G**, D95, cc-pVTZ and DGDZVP, the calculations of this paper confirm that the groundstate is X3B1 with C2v group for CH2. Furthermore, the three kinds of theoretical methods, I.e. B3P86, CCSD(T, MP4) and G2 with the same basis set cc-pVTZ only are used to recalculate the zero-point energy revision which are modified by scaling factor 0.989 for the high level based on the virial theorem, and also with the correction for basis set superposition error. These results are also contrary to X3Σ-g for the groundstate of CH2 in reference. Based on the atomic and molecular reaction statics, this paper proves that the decomposition type (1) I.e. CH4→CH2+H2, is forbidden and the decomposition type (2) I.e. CH4→CH3+H is allowed for CH4. This is similar to the decomposition of SiH4.

The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...... increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold...... of competing localized and delocalized f-electron configurations underlies the groundstates of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f7), CmN (f7), and AmN (f6). The observed sudden increase in lattice parameter from PuN to AmN is found to be related...

The nature of the oligoacene groundstate - its spin, singlet-triplet gap, and diradical character as a function of chain-length - is a question of ongoing theoretical and experimental interest with notable technological implications. Previous computational studies have given inconclusive answers to this challenging electronic structure problem (see e.g. [1]). In the present study we exploit the capabilities of the local ab initio Density Matrix Renormalization Group (DMRG) [2], which allows the numerically exact (FCI) solution of the Schr"odinger equation in a chosen 1-particle basis and active space for quasi-one-dimensional systems. We compute the singlet-triplet gap from first principles as a function of system length ranging from naphthalene to tetradecacene, correlating the full π-space (i.e. up to 58 electrons in 58 orbitals) and converging the results to a few μEh accuracy [3]. In order to study the diradical nature of the oligoacene groundstate we calculate expectation values over different diradical occupation and pair-correlation operators. Furthermore we study the natural orbitals and their occupation. [1] Bendikov, Duong, Starkey, Houk, Carter, Wudl, JACS 126 (2004), 7416. [2] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [3] Hachmann, Dorando, Avil'es, Chan, in preparation.

The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The groundstate energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112{sup Macron }] direction appears as the groundstate configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: Black-Right-Pointing-Pointer Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. Black-Right-Pointing-Pointer Numerical results are presented for distorted fcc [001] structures. Black-Right-Pointing-Pointer The lowest energy of a system depends on how the tetragonal distortion is achieved. Black-Right-Pointing-Pointer A striped phase with magnetization in the [112{sup Macron }] direction is the

In our work we demonstrate the new results of an exhaustive search for optimal binary sequences with minimum peak sidelobe (MPS) up to length N=85. The design problem for law autocorrelation binary sequences (LABS) is a notoriously difficult computational problem which is numbered as the problem number 005 in CSPLib. In statistical physics LABS problem can be interrepted as the energy of N iteracting Ising spins. This is a Bernasconi model. Due to this connection to physics we refer a binary sequence as one-dimensional spin lattice. At this assumption optimal binary sequences by merit factor (MF) criteria are the ground-state spin system without disorder which exhibits a glassy regime.

We present results for groundstate structures and properties of small hydrogenated silicon clusters using the Car–Parrinello molecular dynamics with simulated annealing. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen can form a bridge like Si–H–Si bond connecting two silicon atoms. We find that in the case of a compact and closed silicon cluster hydrogen bonds to the silicon cluster from outside. To understand the structural evolutions and properties of silicon cluster due to hydrogenation, we have studied the cohesive energy and first excited electronic level gap of clusters as a function of hydrogenation. We find that first excited electronic level gap of Si and SiH fluctuates as function of size and this may provide a first principle basis for the short-range potential fluctuations in hydrogenated amorphous silicon. The stability of hydrogenated silicon clusters is also discussed.

The contribution of the two-phonon configurations to the groundstate of 4He and 16O is evaluated nonperturbatively using a Hartree-Fock basis within an equation-of-motion phonon method using a nucleon-nucleon optimized chiral potential. Convergence properties of energies and root-mean-square radii versus the harmonic oscillator frequency and space dimensions are investigated. The comparison with the second-order perturbation theory calculations shows that the higher-order terms have an appreciable repulsive effect and yield too-small binding energies and nuclear radii. It is argued that four-phonon configurations, through their strong coupling to two phonons, may provide most of the attractive contribution necessary for filling the gap between theoretical and experimental quantities. Possible strategies for accomplishing such a challenging task are discussed.

The potential energy function of nitrogen dioxide with the C2v symmetry in the groundstate is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2v, X2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.

We demonstrate sympathetic sideband cooling of a $^{40}$CaH$^{+}$ molecular ion co-trapped with a $^{40}$Ca$^{+}$ atomic ion in a linear Paul trap. Both axial modes of the two-ion chain are simultaneously cooled to near the groundstate of motion. The center of mass mode is cooled to an average quanta of harmonic motion $\\overline{n}_{\\mathrm{COM}} = 0.13 \\pm 0.03$, corresponding to a temperature of $12.47 \\pm 0.03 ~\\mu$K. The breathing mode is cooled to $\\overline{n}_{\\mathrm{BM}} = 0.05 \\pm 0.02$, corresponding to a temperature of $15.36 \\pm 0.01~\\mu$K.

A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.

We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system. We extract the information of the groundstates and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams. The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.%@@ We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system.We extract the information of the groundstates and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams.The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.

Proton-coupled electron transfer (PCET) processes are elementary chemical reactions involved in a broad range of radical and redox reactions. Elucidating fundamental PCET reaction mechanisms are thus of central importance for chemical and biochemical research. Here we use quantum chemical density functional theory (DFT), time-dependent density functional theory (TDDFT), and the algebraic diagrammatic-construction through second-order (ADC(2)) to study the mechanism, thermodynamic driving force effects, and reaction barriers of both groundstate proton transfer (pT) and photoinduced proton-coupled electron transfer (PCET) between nitrosylated phenyl-phenol compounds and hydrogen-bonded t-butylamine as an external base. We show that the obtained reaction barriers for the groundstate pT reactions depend linearly on the thermodynamic driving force, with a Brønsted slope of 1 or 0. Photoexcitation leads to a PCET reaction, for which we find that the excited state reaction barrier depends on the thermodynamic driving force with a Brønsted slope of 1/2. To support the mechanistic picture arising from the static potential energy surfaces, we perform additional molecular dynamics simulations on the excited state energy surface, in which we observe a spontaneous PCET between the donor and the acceptor groups. Our findings suggest that a Brønsted analysis may distinguish the groundstate pT and excited state PCET processes.

This paper presents an algorithm, based on the Interacting Multiple Model Estimator, that can be used to track the state of kinematic point targets, moving in two dimensions, that are capable of making sharp heading maneuvers over short periods of time, such as certain ground vehicles moving in an open field. The targets are capable of up to 60 °/s turn rates, while polar measurements are received at 1 Hz. We introduce the Non-Zero Mean, White Noise Turn-Rate IMM (IMM-WNTR) that consists of 3 modes based on a White Noise Turn Rate (WNTR) kinematic model that contains additive, white, Gaussian turn rate process noises. Two of the modes are considered maneuvering modes, and they have opposite (left/right), non-zero mean turn rate input noise. The need for non-zero mean turn rate process noise is explained, and Monte Carlo simulations compare this novel design to the traditional (single-mode) White Noise Acceleration Kalman Filter (WNA KF) and the two-mode White Noise Acceleration/Nearly-Coordinated Turn Rate IMM (IMM-CT). Results show that the IMM-WNTR filter achieves better accuracy and real-time consistency between expected error and actual error as compared to the (single-mode) WNA KF and the IMM-CT in all simulated scenarios, making it a very accurate state estimator for targets with sharp coordinated turn capability in 2D.

The small-amplitude oscillations of rigid nuclei around the equilibrium state are described by means of the nuclear Born-Oppenheimer (NBO) method. In this limit, the method is shown to give back the random phase approximation (RPA) equations of motion. The contribution of the zero-point fluctuations to the groundstate are examined, and the NBO groundstate energy derived is shown to be identical to the RPA groundstate energy.

Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the groundstate to the upper groundstate. This is direct evidence that the wave function of the USTD groundstate is made up of a linear combination of conduction band minimums.

We analyze recently-measured total reaction cross sections for 24-38Mg isotopes incident on 12C targets at 240 MeV/nucleon by using the folding model and antisymmetrized molecular dynamics(AMD). The folding model well reproduces the measured reaction cross sections, when the projectile densities are evaluated by the deformed Woods-Saxon (def-WS) model with AMD deformation. Matter radii of 24-38Mg are then deduced from the measured reaction cross sections by ?ne-tuning the parameters of the def-WS model. The deduced matter radii are largely enhanced by nuclear deformation. Fully-microscopic AMD calculations with no free parameter well reproduce the deduced matter radii for 24-36Mg, but still considerably underestimate them for 37,38Mg. The large matter radii suggest that 37,38Mg are candidates for deformed halo nucleus. AMD also reproduces other existing measured ground-state properties (spin-parity, total binding energy, and one-neutron separation energy) of Mg isotopes. Neutron-number (N) dependence of defor...

The low-temperature physics of quantum many-body systems is largely governed by the structure of their groundstates. Minimizing the energy of local interactions, groundstates often reflect strong properties of locality such as the area law for entanglement entropy and the exponential decay of correlations between spatially separated observables. In this letter we present a novel characterization of locality in quantum states, which we call `local reversibility'. It characterizes the type of operations that are needed to reverse the action of a general disturbance on the state. We prove that unique groundstates of gapped local Hamiltonian are locally reversible. This way, we identify new fundamental features of many-body groundstates, which cannot be derived from the aforementioned properties. We use local reversibility to distinguish between states enjoying microscopic and macroscopic quantum phenomena. To demonstrate the potential of our approach, we prove specific properties of groundstates, which are ...

The quantum wavepacket parallel computational code DIFFREALWAVE is used to calculate state-to-state integral and differential cross sections for the title reaction on the BKMP2 surface in the total energy range of 0.4-1.2 eV with D2 initially in its groundvibrational-rotationalstate. The role of Coriolis couplings in the state-to-state quantum calculations is examined in detail. Comparison of the results from calculations including the full Coriolis coupling and those using the centrifugal sudden approximation demonstrates that both the energy dependence and the angular dependence of the calculated cross sections are extremely sensitive to the Coriolis coupling, thus emphasizing the importance of including it correctly in an accurate state-to-state calculation.

In light of the interference experiment of Bose-Einstein condensates, we present an anharmonic external potential model to study groundstate properties of Bose-Einstein condensates. The groundstate energy and the chemical potential have been analytically obtained, which are lower than those in harmonic trap. Additionally, it is found that the anharmonic strength of the external potential has an important effect on density and velocity distributions of the groundstate for the Thomas-Fermi model.

Full Text Available Axiomatic abstract formulations are presented to derive upper bounds on the degeneracy of the groundstate in quantum field models including massless ones. In particular, given is a sufficient condition under which the degeneracy of the groundstate of the perturbed Hamiltonian is less than or equal to the degeneracy of the groundstate of the unperturbed one. Applications of the abstract theory to models in quantum field theory are outlined.

We construct exact groundstates of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron groundstate of this Hamiltonian, and (iii) the proof of the uniqueness of the groundstate. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fu...

The total number of groundstates for nearest-neighbor-interaction Ising systems with frustrations, defined on hierarchical lattices, is investigated. A simple method is presented, which allows one to factorize the ground-state degeneracy, at a given hierarchy level n, in terms of contributions due to all hierarchy levels. Such a method may yield the exact ground-state degeneracy of uniformly frustrated systems, whereas it works as an approximation for randomly frustrated models. In the latter cases, it is demonstrated that such an approximation yields lower-bound estimates for the ground-state degeneracies.

Full Text Available We introduce a Hamiltonian for two interacting su(2 spins. We use a mean-field analysis and exact Bethe ansatz results to investigate the ground-state properties of the system in the classical limit, defined as the limit of infinite spin (or highest weight. Complementary insights are provided through investigation of the energy gap, ground-state fidelity, and ground-state entanglement, which are numerically computed for particular parameter values. Despite the simplicity of the model, a rich array of ground-state features are uncovered. Finally, we discuss how this model may be seen as an analogue of the exactly solvable p+ip pairing Hamiltonian.

Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of groundstate solutions for asymptotically periodic Schrodinger equations with critical growth.

We generalize the formulas of spontaneous fission half-lives of even-even nuclei in their groundstate to both the case of odd nuclei and the case of fission isomers [Phys. Rev. C 71 (2005) 014309]. The spontaneous fission half-lives of odd- A nuclei and of odd-odd nuclei in the groundstate are calculated by Swiatecki's formula, by its generalized form, and by a new formula where the blocking effect of unpaired nucleon on the half-lives has been taken into account with different mechanisms. By introducing a blocking factor or a generalized seniority in the formulas of the half-lives of even-even nuclei, we can reasonably reproduce the experimental fission half-lives of odd- A nuclei and of odd-odd nuclei with the same parameters used in groundstate of even-even nuclei. For spontaneous fission of the isomers in transuranium nuclei the new formula can be simplified into a three-parameter formula and the isomeric half-lives can be well reproduced by the formula. The new formula of the isomeric half-lives is as good as Metag's formula of fission isomers. The half-lives of isomers from these formulas are very accurate and therefore these formulas can give reliable predictions for half-lives of new isomers of neighboring nuclei.

Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human groundstate naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation

The probabilities for E2 transitions between low-lying excited 3{sup −} and 5{sup −} single-phonon states in the {sup 208}Pb and {sup 132}Sn magic nuclei are estimated on the basis of the theory of finite Fermi systems. The approach used involves a new type of ground-state correlations, that which originates from integration of three (rather than two, as in the random-phase approximation) single-particle Green’s functions. These correlations are shown to make a significant contribution to the probabilities for the aforementioned transitions.

We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour (singlet→triplet state transitions) as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot (QD), and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.

The molecular structure of the tungsten-benzylidyne complex trans-W({triple_bond}CPh)(dppe){sub 2}Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d{sub xy}){sup 2} groundstate and luminescent triplet (d{sub xy}){sup 1}({pi}*(WCPh)){sup 1} excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W {yields} P {pi}-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d{sub xy}){sup 1}-configured 1{sup +}, and (d{sub xy}){sup 2} [W(CPh)(dppe){sub 2}(NCMe)]{sup +} (2{sup +}). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the groundstate 1, while the average W-P/W-Cl distance increases by 0.04 {angstrom} in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M({triple_bond}E)L{sub n} (E = O, N) compounds with analogous (d{sub xy}){sup 1}({pi}*(ME)){sup 1} excited states is due to the {pi} conjugation within the WCPh unit, which lessens the local W-C {pi}-antibonding character of the {pi}*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1{sup +}, and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.

The revised new iterative method for solving the groundstate of Schrodinger equation is deduced. Based on Green functions defined by quadratures along a single trajectory this iterative method is applied to solve the groundstate of the double-well potential. The result is compared to the one based on the original iterative method. The limitation of the asymptotic expansion is also discussed.

Full Text Available This article concerns the groundstate solutions of nonlinear fractional Schrodinger equations involving critical growth. We obtain the existence of groundstate solutions when the potential is not a constant and not radial. We do not use the Ambrosetti-Rabinowitz condition, or the monotonicity condition on the nonlinearity.

This document gives a detailed account of the terms used in the computation of the groundstate mean field and the groundstate correlations. While the general approach to this description is given in a separate paper (nucl-th/9802029) we give here the explicite expressions used.

Within the framework of the effective-field theory with self-spin correlations and the differential operator technique,the groundstate magnetizations of the biaxial crystal field spin system on the honeycomb lattices have been studied.The influences of the biaxial crystal field on the magnetization in the groundstate have been investigated in detail.

We present generalized methods for calculating lower bounds on the ground-state entropy per site, S(0), or equivalently, the ground-state degeneracy per site, W=e(S(0)/k(B)), of the antiferromagnetic Potts model. We use these methods to derive improved lower bounds on W for several lattices.

We demonstrate an interface between light coupled to transition between excited states of rubidium and long-lived ground-state atomic coherence. In our proof-of-principle experiment a non-linear process of four-wave mixing in an open-loop configuration is used to achieve light emission proportional to independently prepared ground-state atomic coherence. We demonstrate strong correlations between Raman light heralding generation of ground-state coherence and the new four-wave mixing signal. Dependance of the efficiency of the process on laser detunings is studied.

We report a newly observed photoassociation resonance in $^7$Li-$^{85}$Rb, a mixed $2(1) - 4(1)$ excited state, that spontaneously decays to the rovibronic groundstate. This resonance between ultracold Li and Rb is the strongest groundstate molecule-forming photoassociation line observed in LiRb, and forms deeply bound $X \\: ^1\\Sigma^+$ molecules in large numbers. The production rate of the $v=0 \\ J=0$ rovibrational groundstate is $\\sim 1.5 \\times 10^{4}$ molecules/s.

Full Text Available To shed some light on the metal 3d groundstate configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust groundstate of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the groundstate was also calculated and the results indicate that the groundstate with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of groundstate from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the groundstate and suggest that it should be taken into account in determining the groundstate of analogous cobalt complexes.

Despite their geometric simplicity, the crystal structures L11 (CuPt) and L13 (CdPt3) do not appear as groundstates experimentally, except in Cu-Pt. We investigate the possibility that these phases are groundstates in other binary intermetallic systems, but overlooked experimentally. Via the synergy between high-throughput and cluster-expansion computational methods, we conduct a thorough search for systems that may exhibit these phases and calculate order-disorder transition temperatures when they are predicted. High-throughput calculations predict L11 groundstates in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt, and L13 groundstates in the systems Cd-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt. Cluster expansions confirm the appearance of these groundstates in some cases. In the other cases, cluster expansion predicts unsuspected derivative superstructures as groundstates. The order-disorder transition temperatures for all L11/L13 groundstates were found to be sufficiently high that their physical manifestation may be possible.

The mixed diamond chain is a frustrated Heisenberg chain composed of successive diamond-shaped units with two kinds of spins of magnitudes S and S/2 ( S : integer). Ratio λ of two exchange parameters controls the strength of frustration. With varying λ , the Haldane state and several spin-cluster states appear as the groundstate. A spin-cluster state is a tensor product of exact local eigenstates of cluster spins. We prove that a spin-cluster state is the groundstate in a finite interval of λ . For S=1 , we numerically determine the total phase diagram consisting of five phases.

Alpha half lives, branching ratios and hindrance factors of even-even nuclei in the range 78{<=}Z{<=}102 from groundstate to groundstate and groundstate to excited states of daughter nuclei are computed using the Coulomb and proximity potential model for deformed nuclei (CPPMDN). The computed half life values and branching ratios are compared with experimental data and they are in good agreement. The standard deviation of half life and branching ratio are 0.79 and 0.94 respectively. It is found that the standard deviation of branching ratio for the groundstate to groundstate transition is only 0.25 and it increases as we move to the higher excited states which are due to the effect of nuclear structure. It is evident from the study that our groundstate decay model is apt for describing not only the groundstate to groundstate decay but also decay to excited state.

We study the groundstate of the boundary Izergin-Korepin model. The boundary Izergin-Korepin model is defined by so-called $R$-matrix and $K$-matrix for $U_q(A_2^{(2)})$ which satisfy Yang-Baxter equation and boundary Yang-Baxter equation respectively. The groundstate associated with identity $K$-matrix $K(z)=id$ was constructed in earlier study [Yang and Zhang, Nucl.Phys.B596,495-(2001)]. We construct the free field realization of the groundstate associated with nontrivial diagonal $K$-matrix.

We consider single-qubit unitary operations and study the associated excitation energies above the groundstate of interacting quantum spins. We prove that there exists a unique operation such that the vanishing of the corresponding excitation energy determines a necessary and sufficient condition for the separability of the groundstate. We show that the energy difference associated to factorization exhibits a monotonic behavior with the one-tangle and the entropy of entanglement, including non analiticity at quantum critical points. The single-qubit excitation energy thus provides an independent, directly observable characterization of groundstate entanglement, and a simple relation connecting two universal physical resources, energy and nonlocal quantum correlations.

Cold molecular ions are promising candidates in various fields ranging from precision spectroscopy and test of fundamental physics to ultra-cold chemistry. Control of internal and external degrees of freedom is a prerequisite for many of these applications. Motional groundstate cooling represents the starting point for quantum logic-assisted internal state preparation, detection, and spectroscopy protocols. Robust and fast cooling is crucial to maximize the fraction of time available for the actual experiment. We optimize the cooling rate of groundstate cooling schemes for single $^{25}\\mathrm{Mg}^{+}$ ions and sympathetic groundstate cooling of $^{24}\\mathrm{MgH}^{+}$. In particular, we show that robust cooling is achieved by combining pulsed Raman sideband cooling with continuous quench cooling. Furthermore, we experimentally demonstrate an efficient strategy for groundstate cooling outside the Lamb-Dicke regime.

A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.

By using either numerical calculations or analytical methods, such as the bosonization technique, the groundstate of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model.However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the groundstate of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the groundstate of the negative-U Hubbard model. Furthermore, we also show that the groundstates of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q ＝ 0. Our results support the equivalence between these models.

Building on the symmetry classification of disordered fermions, we give a proof of the proposal by Kitaev, and others, for a "Bott clock" topological classification of free-fermion groundstates of gapped systems with symmetries. Our approach differs from previous ones in that (i) we work in the standard framework of Hermitian quantum mechanics over the complex numbers, (ii) we directly formulate a mathematical model for groundstates rather than spectrally flattened Hamiltonians, and (iii) we use homotopy-theoretic tools rather than K-theory. Key to our proof is a natural transformation that squares to the standard Bott map and relates the groundstate of a d-dimensional system in symmetry class s to the groundstate of a (d+1)-dimensional system in symmetry class s+1. This relation gives a new vantage point on topological insulators and superconductors.

The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the groundstate of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the groundstate energies and wave functions shows that this study provides a synthetic trajectory approach to the groundstate of quantum systems.

We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and Jnon-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.

Vacuum polarization screening corrections to the groundstate energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.

The rate of the hydrogen-burning carbon-nitrogen-oxygen (CNO) cycle is controlled by the slowest process, 14N(p,gamma)15O, which proceeds by capture to the ground and several excited states in 15O. Previous extrapolations for the groundstate contribution disagreed by a factor 2, corresponding to 15% uncertainty in the total astrophysical S-factor. At the Laboratory for Underground Nuclear Astrophysics (LUNA) 400 kV accelerator placed deep underground in the Gran Sasso facility in Italy, a new experiment on groundstate capture has been carried out at 317.8, 334.4, and 353.3 keV center-of-mass energy. Systematic corrections have been reduced considerably with respect to previous studies by using a Clover detector and by adopting a relative analysis. The previous discrepancy has been resolved, and groundstate capture no longer dominates the uncertainty of the total S-factor.

The ground-state entanglement associated with a three-spin transverse Ising model is studied. By introducing an energy current into the system, a quantum phase transition to energy-current phase may be presented with the variation of external magnetic field; and the ground-state entanglement varies suddenly at the critical point of quantum phase transition. In our model, the introduction of energy current makes the entanglement between any two qubits become maximally robust.

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation groundstate. Working with the explicit random phase approximation groundstate wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.

We investigate the ground-state density distributions of interacting one-dimensional Bose gases with anisotropic transversal confinement.Combining the exact groundstate energy density of homogeneous bose gases with local density approximation,we determine the density distribution in each interacting regime for different anisotropic parameters.It is shown that the transversal anisotropic parameter changes the density distribution obviously,and the observed density profiles on each orientation exhibit a difference of a factor.

We consider a spin-1/2 electron and a spin-1/2 nucleus interacting with the quantized electromagnetic field in the standard model of non-relativistic QED. For a fixed total momentum sufficiently small, we study the multiplicity of the groundstate of the reduced Hamiltonian. We prove that the coupling between the spins of the charged particles and the electromagnetic field splits the degeneracy of the groundstate.

We consider a free hydrogen atom composed of a spin-1/2 nucleus and a spin-1/2 electron in the standard model of non-relativistic QED. We study the Pauli-Fierz Hamiltonian associated with this system at a fixed total momentum. For small enough values of the fine-structure constant, we prove that the groundstate is unique. This result reflects the hyperfine structure of the hydrogen atom groundstate.

We propose a way -- universal wave function overlap -- to extract universal topological data from generic groundstates of gapped systems in any dimensions. Those extracted topological data should fully characterize the topological orders with gapped or gapless boundary. For non-chiral topological orders in 2+1D, this universal topological data consist of two matrices, $S$ and $T$, which generate a projective representation of $SL(2,\\mathbb Z)$ on the degenerate groundstate Hilbert space on ...

The effect of the shape of suspension particle in electrorheological (ER) fluid on the groundstate structure of ER solid is discussed. The results of computation show that the groundstate structure will change with the shape of suspension particle. This phenomenon is a kind of phase transitions that takes the shape factors of suspension particle as tuning parameters. The variation-value of interaction energy of the lattice structure of ER solid with the shape factors of suspension particle is sometimes noticeable.

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation groundstate. Working with the explicit random phase approximation groundstate wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.

We present our results on properties of groundstates for nucleonic systems in the presence of random two-body interactions. In particular we present probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory framework) quadrupole moments and $\\alpha$ clustering in the groundstates. We find that the probability distribution for the parity of the groundstates obtained by a two-body random ensemble simulates that of realistic nuclei: positive parity is dominant in the groundstates of even-even nuclei while for odd-odd nuclei and odd-mass nuclei we obtain with almost equal probability groundstates with positive and negative parity. In addition we find that for the groundstates, assuming pure random interactions, low seniority is not favored, no dominance of positive values of spectroscopic quadrupole deformation, and no sign of $\\alpha$-cluster correlations, all in sharp contrast to realistic nuclei. Considering a mixture of a random and a realistic interaction, we observe a sec...

The ground-state phases of anisotropic mixed diamond chains with spins 1 and 1/2 are investigated. Both single-site and exchange anisotropies are considered. We find the phases consisting of an array of uncorrelated spin-1 clusters separated by singlet dimers. Except in the simplest case where the cluster consists of a single S = 1 spin, this type of groundstate breaks the translational symmetry spontaneously. Although the mechanism leading to this type of groundstate is the same as that in the isotropic case, it is nonmagnetic or paramagnetic depending on the competition between two types of anisotropy. We also find the Néel, period-doubled Néel, Haldane, and large-D phases, where the groundstate is a single spin cluster of infinite size equivalent to the spin-1 Heisenberg chain with alternating anisotropies. The ground-state phase diagrams are determined for typical sets of parameters by numerical analysis. In various limiting cases, the ground-state phase diagrams are determined analytically. The low-temperature behaviors of magnetic susceptibility and entropy are investigated to distinguish each phase by observable quantities. The relationship of the present model with the anisotropic rung-alternating ladder with spin-1/2 is also discussed.

The {alpha} -decay half-lives for the favored and unfavored transitions of the isotopes of Bi (Z = 83) nuclei in the region 184 {<=}A {<=} 224, from both the groundstate (g.s.) and the isomeric state (i.s.) have been studied systematically within the Coulomb and proximity potential model (CPPM). The half-lives have been evaluated using the experimental Q-values. The computed half-lives are compared with the experimental data and they are in good agreement. We have modified the assault frequency and redetermined the half-lives and they show a better agreement with the experimental value. The standard deviation of the logarithm of the half-life with the former assault frequency is found to be 1.234 and with the modified assault frequency, it is found to be 0.935. This reveals that the CPPM, with the modified deformation-dependent assault frequency is more apt for the alpha-decay studies. Using our model we could also demonstrate the influence of the N = 126, neutron shell closure in both parent and daughter nuclei on the alpha-decay half-lives. (orig.)

We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest states for four spin-orbit components 1/2, 3/2, 5/2, and 7/2 are calculated intensively to clarify the groundstate of IrO. Our calculation suggests that the groundstate is of 1/2 spin-orbit component, which is highly mixed with $^4\\Sigma^-$ and $^2\\Pi$ states in $\\Lambda-S$ notation. The two low-lying states of the 5/2 and 7/2 spin-orbit components are nearly degenerate with the groundstate and locate only 234 and 260 cm$^{-1}$ above, respectively. The equilibrium bond length 1.712 \\AA \\ and harmonic vibrational frequency 903 cm$^{-1}$ of the 5/2 spin-orbit component are close to the experimental measurement of 1.724 \\AA \\ and 909 cm$^{-1}$, which suggests the 5/2 state should be the low-lying state contributed to spectra in experimental study. Moreover, the electronic states that give rise to the observed trans...

The physical attributes of some of the more physically distinct ordered states of metallic hydrogen and metallic deuterium at T = 0 and nearby are discussed. The likelihood of superconductivity in both is considered with respect to the usual coupling via the density fluctuations of the ions.

Increased demands on water resources by a growing population and recent droughts have raised awareness about the adequacy of ground-water resources in humid areas of the United States. The spatial and temporal variability of ground-water recharge are key factors that need to be quantified to determine the sustainability of ground-water resources. Ground-water recharge is defined herein as the entry into the saturated zone of water made available at the water-table surface, together with the associated flow away from the water table within the saturated zone (Freeze and Cherry, 1979). In response to the need for better estimates of ground-water recharge, the Ground-Water Resources Program (GWRP) of the U.S. Geological Survey (USGS) began an initiative in 2003 to estimate ground-water recharge rates in the relatively humid areas of the United States.

This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its groundstate and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…

This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its groundstate and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…

We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS groundstate of the system, can detect q-fold degenerate groundstates for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate groundstates exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).

Monitoring the status and trends in the availability of the Nation's ground-water supplies is important to scientists, planners, water managers, and the general public. This is especially true in the semiarid to arid southwestern United States where rapid population growth and limited surface-water resources have led to increased use of ground-water supplies and water-level declines of several hundred feet in many aquifers. Individual well observations may only represent aquifer conditions in a limited area, and wells may be screened over single or multiple aquifers, further complicating single-well interpretations. Additionally, changes in ground-water conditions may involve time scales ranging from days to many decades, depending on the timing of recharge, soil and aquifer properties, and depth to the water table. The lack of an easily identifiable ground-water property indicative of current conditions, combined with differing time scales of water-level changes, makes the presentation of ground-water conditions a difficult task, particularly on a regional basis. One approach is to spatially present several indicators of ground-water conditions that address different time scales and attributes of the aquifer systems. This report describes several methods and indicators for presenting differing aspects of ground-water conditions using water-level observations in existing data-sets. The indicators of ground-water conditions developed in this study include areas experiencing water-level decline and water-level rise, recent trends in ground-water levels, and current depth to ground water. The computer programs written to create these indicators of ground-water conditions and display them in an interactive geographic information systems (GIS) format are explained and results illustrated through analyses of ground-water conditions for selected alluvial basins in the Lower Colorado River Basin in Arizona.

We present here the first analysis of laser induced fluorescence (LIF) of the KCs molecule obtaining highly accurate data and perform a direct potential construction for the X 1Σ+ groundstate in a wide range of internuclear distances. KCs molecules were produced by heating a mixture of K and Cs metals in a heat pipe at a temperature of about 270 °C. KCs fluorescence was induced by different laser sources: the 454.5, 457.9, 465.8, and 472.7 nm lines of an Ar+ laser, a dye laser with Rhodamine 6G dye (excitation at around 16 870 cm-1), and 850 and 980 nm diode lasers (11 500-11 900 and 10 200-10 450 cm-1 tuning ranges, respectively). The LIF to the groundstate was recorded by a Bruker IFS-125HR Fourier transform spectrometer with a spectral resolution of 0.03 cm-1. Particularly, by applying the 850 nm laser diode we were able to observe LIF progressions to very high vibrational levels of the groundstate close to the dissociation limit. The present data field contains 7226 term values for the groundstate X 1Σ+ and covers a range from v''=0 to 97 with J'' varying from 12 to 209. More than 10 000 fluorescence lines were used to fit the groundstate potential energy curve via the inverted perturbation approach procedure. The present empirical potential extends up to approximately 12.6 A˚ and covers more than 99% of the potential well depth, it describes most of the spectral lines with an accuracy of about 0.003 cm-1 and yields a dissociation energy of 4069.3+/-1.5 cm-1 for the groundstate X 1Σ+. First observations of the triplet groundstate a 3Σ+ of KCs are presented, and preliminary values of few main molecular constants could be derived.

We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the groundstate of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009), 10.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.

We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matr/x. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of groundstate transitions, which are present for uncoupled dots.

We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matrix. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of groundstate transitions, which are present for uncoupled dots.

The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 11(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic 3Heμ2 and 4Heμ2 atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 11(S = 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.

Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Here we report resonant inelastic x-ray scattering measurements of the transition metal oxides Ca3 LiOsO6 and Ba2 YOsO6 , which reveals a dramatic spitting of the t2 g manifold. We invoke an intermediate coupling approach that incorporates both spin-orbit coupling and electron-electron interactions on an even footing and reveal that the groundstate of 5 d3-based compounds, which has remained elusive in previously applied models, is a novel spin-orbit entangled J =3 /2 electronic groundstate. This work reveals the hidden diversity of spin-orbit controlled groundstates in 5 d systems and introduces a new arena in the search for spin-orbit controlled phases of matter.

Exact groundstates of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism, correlation induced metallic, half-metallic, or insulating behavior [1]. The properties of these groundstates can be tuned by changing the magnetic flux, local potentials, or electron density.The results show that the studied simple one-dimensional structure displays remarkably complex physical properties. The virtue of tuning different groundstates through external parameters points to new possibilities for the design of electronic devices which can switch between insulating or conducting and nonmagnetic or (fully or partially spin polarized) ferromagnetic states, open new routes for the design of spin-valve devices and gate induced ferromagnetism. [1] Z. Gulacsi, A. Kampf, D. Vollhardt, Phys. Rev. Lett. 99, 026404(2007).

A wide range of interacting systems can be described by complex networks. A common feature of such networks is that they consist of several communities or modules, the degree of which may quantified as the modularity. However, even a random uncorrelated network, which has no obvious modular structure, has a finite modularity due to the quenched disorder. For this reason, the modularity of a given network is meaningful only when it is compared with that of a randomized network with the same degree distribution. In this context, it is important to calculate the modularity of a random uncorrelated network with an arbitrary degree distribution. The modularity of a random network has been calculated [Reichardt and Bornholdt, Phys. Rev. E 76, 015102 (2007)PLEEE81539-375510.1103/PhysRevE.76.015102]; however, this was limited to the case whereby the network was assumed to have only two communities, and it is evident that the modularity should be calculated in general with q(≥2) communities. Here we calculate the modularity for q communities by evaluating the ground-state energy of the q-state Potts Hamiltonian, based on replica symmetric solutions assuming that the mean degree is large. We found that the modularity is proportional to 〈sqrt[k]〉/〈k〉 regardless of q and that only the coefficient depends on q. In particular, when the degree distribution follows a power law, the modularity is proportional to 〈k〉^{-1/2}. Our analytical results are confirmed by comparison with numerical simulations. Therefore, our results can be used as reference values for real-world networks.

DEMOCRATIC REPUBLIC OF CONGO-A FERTILE GROUND FOR INSTABILITY IN THE GREAT LAKES REGION STATES A thesis presented to the Faculty of...From - To) AUG 2016 – JUNE 2017 4. TITLE AND SUBTITLE Democratic Republic of Congo-A Fertile Ground for Instability in the Great Lakes Region ...caused instability and chaos in the eastern provinces of the Congo, known as the Great Lakes Region . The DRC holds a strategic geographical position

We review the quark-mass dependence of the baryon octet and decuplet masses as obtained from recent lattice simulations of the BMW, PACS-CS, LHPC, HSC and QCDSF-UKQCD groups. Our discussion relies on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. In our analysis the physical masses are reproduced exactly by means of a suitable set of linear constraints. A quantitative and simultaneous description of all lattice results is achieved in terms of a six parameter fit, where the symmetry conserving counter term that are relevant at N$^3$LO are not yet being used. For pion masses larger than 300 MeV there appears to be an approximate linear pion-mass dependence of all octet and decuplet baryon masses. We discuss the pion- and strangeness sigma terms of the baryon octet states.

Ground and excited state dipole moments of probe quinine sulphate (QS) was obtained using Solvatochromic shift method. Higher dipole moment is observed for excited state as compared to the groundstate which is attributed to the higher polarity of excited state.

Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting groundstate of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.

In the present paper, the groundstate van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10 / C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the groundstate radon dimer are calculated. 40 vibrational energy levels are observed in the groundstate of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

The kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid groundstate. The nature of its groundstate remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χ(kagome), deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with the magnetic field dependence of χ(kagome) that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid groundstate with a finite gap.

The Harper Hamiltonian describes the motion of charged particles in an applied magnetic field - the spectrum of which exhibits the famed Hofstadter's butterfly. Recent advances in driven optical lattices have made great strides in simulating nontrivial Hamiltonians, such as the Harper model, in the time-averaged sense. We report on the realization of the groundstate of bosons in the Harper Hamiltonian for 1/2 flux per plaquette utilizing a tilted two-dimensional lattice with laser assisted tunneling. We detail progress in studying various groundstate properties of the 1/2 flux Harper Hamiltonian including groundstate degeneracies, gauge-dependent observables, effects of micromotion, adiabatic loading schemes, and emergence and decay of coherence. Additionally, we describe prospects for flux rectification using a period-tripled superlattice and generalizations to three dimensions. MIT-Harvard Center for Ultracold Atoms, Research Laboratory of Electronics, Department of Physics, Massachusetts Institute of Technology.

We present an application of the boosted regression tree algorithm for predicting groundstate energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16 242 molecules, whose electronic groundstate energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular groundstate energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials informatics.

We present an application of the boosted regression tree algorithm for predicting groundstate energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16,242 molecules, whose electronic groundstate energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular groundstate energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials inform...

Precise potentials for the ground-state XΣg+1 and the minimum region of the excited state 2Σu+1 of Sr2 are derived by high-resolution Fourier-transform spectroscopy of fluorescence progressions from single-frequency laser excitation of Sr2 produced in a heat pipe at 950°C . A change of the rotational assignment by four units compared to an earlier work [G. Gerber , J. Chem. Phys. 81, 1538 (1984)] is needed for a consistent description leading to a significant shift of the potentials toward longer interatomic distances. The huge amount of ground-state data derived for the three different isotopomers Sr288 , Sr86Sr88 , and Sr87Sr88 (almost 60% of all excisting bound rovibrational ground-state levels for the isotopomer Sr288 ) fixes this assignment beyond a doubt. The presented ground-state potential is derived from the observed transitions for the radial region from 4to11Å ( 9cm-1 below the asymptote) and is extended to the long-range region by the use of theoretical dispersion coefficients together with already available photoassociation data. New estimations of the scattering lengths for the complete set of isotopic combinations are derived by mass scaling with the derived potential. The data set for the excited state 2Σu+1 was sufficient to derive a potential energy curve around the minimum.

The groundstate of a generalized Frenkel-Kontorova model with a transversaJ degree of freedom is studied. When the coupling strength, K, and the frequency of & single-Atom vibration in the transversaJ direction, ωou are increased, the groundstate of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one. This transition can manifest in different ways. Furthermore, we find that the prerequisite of a two-dimensionai groundstate is θ≠1//q.%The groundstate of a generalized Frenkel-Kontorova model with a transversal degree of freedom is studied.When the coupling strength,K,and the frequency of a single-atom vibration in the transversal direction,ωoy,are increased,the groundstate of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one.This transition can manifest in different ways.Furthermore,we find that the prerequisite of a two-dimensional groundstate is θ ≠ 1/q.In recent years,the Frenkel-Kontorova (FK) model has been applied to a variety of physical systems,such as adsorbed monolayers,[1,2] Josephsonjunction arrays,[3-5] tribology[6-8] and charge-density waves.[9,10] Experimental and large-scale simulation data at the nanoscale have become available,and more complicated FK-type models have been investigated using simulations of molecular dynamics.[11

It is shown that if n(r) is the discrete density on a lattice (enclosed in a finite box) associated with a nondegenerate groundstate in an external potential v(r) (i.e., is 'v-representable'), then the density n(r) + mu(r), with m(r) arbitrary (apart from trivial constraints) and mu small enough, is also associated with a nondegenerate groundstate in an external potential v'(r) near v(r); i.e., n(r) + m(r) is also v-representable. Implications for the Hohenberg-Kohn variational principle and the Kohn-Sham equations are discussed.

Mg(BH(4))(2) contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of H2 release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic groundstate search strategy, we predict a new T=0 K groundstate of Mg(BH(4))(2) with I4[over ]m2 symmetry, which is 5 kJ/mol lower in energy than the recently proposed P6(1) structure. The calculated thermodynamics of H(2) release are within the range required for reversible storage.

The groundstate density of oxygen atoms in reactive high-power impulse magnetron sputtering discharges has been studied quantitatively. Both time-resolved and space-resolved measurements were conducted. The measurements were performed using two-photon absorption laser-induced fluorescence (TALIF), and calibrated by optical emission actinometry with multiple Ar emission lines. The results clarify the dynamics of the O groundstate atoms in the discharge afterglow significantly, including their propagation and fast decay after the plasma pulse, as well as the influence of gas pressure, O2 admixture, etc.

Preparing the groundstate of a system of interacting classical particles is an NP-hard problem. Thus, there is in general no better algorithm to solve this problem than exhaustively going through all N configurations of the system to determine the one with lowest energy, requiring a running time proportional to N. A quantum computer, if it could be built, could solve this problem in time sqrt[N]. Here, we present a powerful extension of this result to the case of interacting quantum particles, demonstrating that a quantum computer can prepare the groundstate of a quantum system as efficiently as it does for classical systems.

Some traces of a specific Lorentz symmetry breaking scenario in the groundstate of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the groundstate energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.

The atomic mass is one of basic data of a nuclear. There are the atomic masses in all nuclear reaction model formulas and motion equations. For any reaction calculations atomic masses are basic data for getting binding energies or Q-values. In some applications, it is important also to have atomic masses even for exotic nuclei quite far from the valley of stability. In addition, nuclear groundstate deformations and abundance values are also requisite in the nuclear data calculations. For this purpose, A data file on atomic masses and nuclear groundstates deformations (AMD) were constructed, which

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation groundstate. Working with the explicit random phase approximation groundstate wavefunction, we derived practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments. It is shown that Hartree-Fock based random phase approximation provides a systematic improvement of molecular dipole moment values in comparison to M{\\o}ller-Plesset second order perturbation theory and coupled cluster method for a considered set of molecules.

Full Text Available We review the formalism by which the tunnelling probability of an unstable groundstate can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model groundstate derived in absence of such terms.

Some traces of a specific Lorentz symmetry breaking scenario in the groundstate of the Hydrogen atom are investigated. It is used standard Rayleigh-Schr\\"odinger perturbation theory in order to obtain the corrections to the the groundstate energy and wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in reference Eur. Phys. J. C {\\bf 74}, 2937 (2014), where the Lorentz symmetry is broken in the electromagnetic sector.

Applying the improved Rayleigh-Schr(o)dinger perturbation theory based on an integral equation to helium-like ions in groundstates and treating electron correlations as perturbations,we obtain the second-order corrections to wavefunctions consisting of a few terms and the third-order corrections to energicity.It is demonstrated that the corrected wavefunctions are bounded and quadratically integrable,and the corresponding perturbation series is convergent.The results clear off the previous distrust for the convergence in the quantum perturbation theory and show a reciprocal development on the quantum perturbation problem of the groundstate helium-like systems.

The dispersion of the lowest magnetic excitations of the singlet groundstate system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet groundstate system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....

The groundstate properties of superheavy nuclei are systematically calculated by the macroscopic-microscopic (MM) model with the Nilsson potential The calculations well produced the groundstate binding energies,a-decay energies,and half lives of superheavy nuclei.The calculated results are systematically compared with available experimental data.The calculated results are also compared with theoretical results from other MM models and from relativistic mean-field model.The calculations and comparisons show that the MM model is reliable in superheavy region and that the MM model results are not very sensitive to the choice of microscopic single-particle potential.

Some traces of a specific Lorentz symmetry breaking scenario in the groundstate of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the groundstate energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

In this paper, the electronic states of the groundstates and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the groundstate of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeXe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.

Systematic studies of the thermal decomposition mechanism of benzoyl peroxide(BPO) in groundstate, leading to various intermediates, products and the potential energy surface(PES) of possible dissociation reactions were made computationally. The structures of the transition states and the activation energies for all the paths causing the formation of the reaction products mentioned above were calculated by the AM1 semi-empirical method. This method is shown to to be one predict correctly the preferred pathway for the title reaction. It has been found that in groundstate, the thermal decomposition of benzoyl peroxide has two kinds of paths. The first pathway PhC(O)O-OC(O)Ph→PhC(O)O*→Ph*+CO2 produces finally phenyl radicals and carbon dioxide. And the second pathway PhC(O)OO-C(O)Ph→PhC(O)OO*+PhC(O)*→PhC(O)*+O2→Ph*+CO+O2, via which the reaction takes place only in two steps, produces oxygen and PhC(O)* radicals, and the further thermal dissociation of PhC(O)* is quite difficult because of the high activation energy in groundstate. The calculated activation energies and reaction enthalpies are in good agreement with the experimental values. The research results also show that also the thermal dissociation process of the two bonds or the three bonds for the benzoyl peroxide doesn′t take place in groundstate.

The ground-state spin and parity of a formed daughter in the radioactive Alpha-emitter is expected to influence the preformation probability of the Alpha and daughter clusters inside it. We investigate the Alpha and daughter preformation probability inside odd-A and doubly-odd radioactive nuclei when the daughter and parent are of different spin and/or parity. We consider only the ground-state to ground-state unfavored decays. This is to extract precise information about the effect of the difference in the groundstates spin-parity of the involved nuclei far away any influences from the excitation energy if the decays are coming from isomeric states. The calculations are done for 161 Alpha-emitters, with Z=65-112 and N=84-173, in the framework of the extended cluster model, with WKB penetrability and assault frequency. We used a Hamiltonian energy density scheme based on Skyrme-SLy4 interaction to compute the interaction potential. The Alpha plus cluster preformation probability is extracted from the calculat...

In this paper, based on the two-potential approach combining with the isospin dependent nuclear potential, we systematically compare the α preformation probabilities of odd-A nuclei between nuclear isomeric states and groundstates. The results indicate that during the process of α particle preforming, the low lying nuclear isomeric states are similar to groundstates. Meanwhile, in the framework of single nucleon energy level structure, we find that for nuclei with nucleon number below the magic numbers, the α preformation probabilities of high-spin states seem to be larger than low ones. For nuclei with nucleon number above the magic numbers, the α preformation probabilities of isomeric states are larger than those of groundstates. Supported by National Natural Science Foundation of China (11205083), Construct Program of Key Discipline in Hunan Province, Research Foundation of Education Bureau of Hunan Province, China (15A159), Natural Science Foundation of Hunan Province, China (2015JJ3103, 2015JJ2123), Innovation Group of Nuclear and Particle Physics in USC, Hunan Provincial Innovation Foundation for Postgraduate (CX2015B398)

The internal structure and topology of the groundstates for fractional quantum Hall effect (FQHE) are determined by the relative angular momenta between all the possible pairs of electrons. Laughlin wave function is the only known microscopic wave function for which these relative angular momenta are homogeneous (same) for any pair of electrons and depend solely on the filling factor. Without invoking any microscopic theory, considering only the relationship between number of flux quanta and particles in spherical geometry, and allowing the possibility of inhomogeneous (different) relative angular momenta between any two electrons, we develop a general method for determining a closed-form groundstate wave function for any incompressible FQHE state. Our procedure provides variationally obtained very accurate wave functions, yet having simpler structure compared to any other known complex microscopic wave functions for the FQHE states. This method, thus, has potential in predicting a very accurate groundstate wave function for the puzzling states such as the state at filling fraction 5/2. We acknowledge support from Department of Science and Technology, India.

The structures of two couples of mirror nuclei 17 F and 17 O, 17 Ne and 17 N in the groundstate and in the first excited state are investigated using the relativistic mean-field approach. Two-proton halo in 17Ne in the first excited state and in the groundstate and two-neutron halo in 17N in the first excited state are suggested.Meanwhile, one-proton halo in 17 F in the first excited state and one-neutron halo in 17 O in the first excited state are also suggested. The skin structure appears in 17F and 17N in the groundstate.

We introduce a new class of generalized isotropic Lipkin-Meshkov-Glick models with \\text{su}(m+1) spin and long-range non-constant interactions, whose non-degenerate groundstate is a Dicke state of \\text{su}(m+1) type. We evaluate in closed form the reduced density matrix of a block of L spins when the whole system is in its groundstate, and study the corresponding von Neumann and Rényi entanglement entropies in the thermodynamic limit. We show that both of these entropies scale as alog L when L tends to infinity, where the coefficient a is equal to (m - k)/2 in the groundstate phase with k vanishing \\text{su}(m+1) magnon densities. In particular, our results show that none of these generalized Lipkin-Meshkov-Glick models are critical, since when L\\to ∞ their Rényi entropy R q becomes independent of the parameter q. We have also computed the Tsallis entanglement entropy of the groundstate of these generalized \\text{su}(m+1) Lipkin-Meshkov-Glick models, finding that it can be made extensive by an appropriate choice of its parameter only when m-k≥slant 3 . Finally, in the \\text{su}(3) case we construct in detail the phase diagram of the groundstate in parameter space, showing that it is determined in a simple way by the weights of the fundamental representation of \\text{su}(3) . This is also true in the \\text{su}(m+1) case; for instance, we prove that the region for which all the magnon densities are non-vanishing is an (m + 1)-simplex in {{{R}}m} whose vertices are the weights of the fundamental representation of \\text{su}(m+1) .

We study microscopically the groundstate properties of 16O and 40Ca nuclei within correlated basis function theory. A truncated version of the realistic Urbana v14 (U14) potential, without momentum dependent terms, is adopted with state dependent correlations having spin, isospin and tensor components. Fermi hypernetted chain integral equations and single operator chain approximation are used to evaluate one- and two-body densities and groundstate energy. The results are in good agreement with the available variational MonteCarlo data, providing a first substantial check for the accuracy of the cluster expansion method with state dependent correlations. The finite nuclei treatment of non central interactions and correlations has, at least, the same level of accuracy as in infinite nuclear matter. The binding energy for the full U14+TNI interaction is computed, addressing its small momentum dependent contributions in local density approximation. The nuclei are underbound by about 1 MeV per nucleon. Further e...

We report three-dimensional groundstate cooling of a single neutral atom in an optical tweezer. After employing Raman sideband cooling for 33 ms, we measure via sideband spectroscopy a three-dimensional groundstate occupation of ~90%. Groundstate neutral atoms in optical tweezers will be instrumental in numerous quantum logic applications and for nanophotonic interfaces that require a versatile platform for storing, moving, and manipulating ultracold single neutral atoms.

Three ferric dipyrromethene complexes featuring different ancillary ligands were synthesized by one electron oxidation of ferrous precursors. Four-coordinate iron complexes of the type (ArL)FeX2 [ArL = 1,9-(2,4,6-Ph3C6H2)2-5-mesityldipyrromethene] with X = Cl or tBuO were prepared and found to be high-spin (S = 5/2), as determined by superconducting quantum interference device magnetometry, electron paramagnetic resonance, and 57Fe Mössbauer spectroscopy. The ancillary ligand substitution was found to affect both groundstate and excited properties of the ferric complexes examined. While each ferric complex displays reversible reduction and oxidation events, each alkoxide for chloride substitution results in a nearly 600 mV cathodic shift of the FeIII/II couple. The oxidation event remains largely unaffected by the ancillary ligand substitution and is likely dipyrrin-centered. While the alkoxide substituted ferric species largely retain the color of their ferrous precursors, characteristic of dipyrrin-based ligand-to-ligand charge transfer (LLCT), the dichloride ferric complex loses the prominent dipyrrin chromophore, taking on a deep green color. Time-dependent density functional theory analyses indicate the weaker-field chloride ligands allow substantial configuration mixing of ligand-to-metal charge transfer into the LLCT bands, giving rise to the color changes observed. Furthermore, the higher degree of covalency between the alkoxide ferric centers is manifest in the observed reactivity. Delocalization of spin density onto the tert-butoxide ligand in (ArL)FeCl(OtBu) is evidenced by hydrogen atom abstraction to yield (ArL)FeCl and HOtBu in the presence of substrates containing weak C–H bonds, whereas the chloride (ArL)FeCl2 analogue does not react under these conditions.

The magnetic groundstate of Sr3A RuO6 , with A =(Li ,Na ) , is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the groundstate using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. The symmetry considerations used to rationalize the magnetic groundstate are very general and will apply to many systems in this family, such as Ca3A RuO6 , with A =(Li ,Na ) , and Ca3LiOsO6 whose magnetic groundstates are still not completely understood.

The weak coupling asymptotics to order γ of the groundstate energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.

We present our results on properties of groundstates for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the

Full Text Available In this article, we prove a compact embedding theorem for the weighted Orlicz-Sobolev space of radially symmetric functions. Using the embedding theorem and critical points theory, we prove the existence of multiple radial solutions and radial groundstates for the following modified capillary surface equation $$\\displaylines{ -\\operatorname{div}\\Big(\\frac{|\

We consider the nonlinear Schr\\"{o}dinger equation $(-\\Delta +V(x))u = \\Gamma(x) |u|^{p-1}u$, $x\\in \\R^n$ with $V(x) = V_1(x) \\chi_{\\{x_1>0\\}}(x)+V_2(x) \\chi_{\\{x_10\\}}(x)+\\Gamma_2(x) \\chi_{\\{x_1<0\\}}(x)$ and with $V_1, V_2, \\Gamma_1, \\Gamma_2$ periodic in each coordinate direction. This problem describes the interface of two periodic media, e.g. photonic crystals. We study the existence of groundstate $H^1$ solutions (surface gap soliton groundstates) for $0ground state energies of each periodic problem (with $V\\equiv V_1, \\Gamma\\equiv \\Gamma_1$ and $V\\equiv V_2, \\Gamma\\equiv \\Gamma_2$) as well as a more practical criterion based on groundstates themselves. Examples of interfaces satisfying these criteria are provided. In 1D it is shown that, surprisingly, the criteria can be reduced to conditions on the linear Bloch waves of the operators $-\\tfrac{d^2}{dx^2} +V_1(x)$ an...

and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...

Near zero kelvin groundstate structure of mercury is the body centered tetragonal (BCT) structure (β Hg). However, in all previously reported density functional theory (DFT) calculations, either the rhombohedral or the HCP structure has been found to be the groundstate structure. Based on the previous calculations it was predicted that the correct treatment of the SO effects would improve the result. We have performed FPLAPW calculations, with and without inclusion of the SO coupling, for determining the groundstate structure. These calculations determine rhombohedral structure as the groundstate structure instead of BCT structure. The calculations, without inclusion of SO effect, predict that the energies of rhombohedral and BCT structures are very close to each other but the energy of rhombohedral structure is lower than that of BCT structure at ambient as well as high pressure. On the contrary, the SO calculations predict that though at ambient conditions the rhombohedral structure is the stable structure but on applying a pressure of 3.2 GPa, the BCT structure becomes stable. Hence, instead of predicting the stability of BCT structure at zero pressure, the SO calculations predict its stability at 3.2 GPa. This small disagreement is expected when the energy differences between the structures are small.

We perform the calculation of all relativistic and quantum electrodynamic corrections of the order of $\\alpha^6\\,m$ to the ground electronic state of a hydrogen molecule and present improved results for the dissociation and the fundamental transitions energies. These results open the window for the high-precision spectroscopy of H$_2$ and related low-energy tests of fundamental interactions.

The new method proposed recently by Friedberg,Lee and Zhao is applied to the derivation of the atomic ground-state energy with the inclusion of the screening effect.The present results are compared with those obtained in the pure Coulomb potential and by the variational approach.The overall good results are obtained with this new method.``

The ground-state and pairing properties of Pr (Z=59) isotopes have been investigated in therelativistic mean-field (RMF). The pairing correlation is studied in Bardeen-Cooper-Schrieffer (BCS) approximation and the pairingforces are taken to be isospin dependent. The ’blocking’ method is adopted to deal with unpaired odd

We describe a simple volcano potential, which is supersymmetric and has an analytic, zero-energy, groundstate. (The KK modes are also analytic.) It is an interior harmonic oscillator potential properly matched to an exterior angular momentum-like tail. Special cases are given to elucidate the physics, which may be intuitively useful in studies of higher-dimensional gravity.

In this paper we present a theoretical study of the nature of the groundstate of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we sho

From the study of a functional equation of Gibbs measures we calculate the limiting free energy of the Sherrington-Kirkpatrick spin glass model at a particular value of (low) temperature. This implies the following lower bound for the groundstate energy $\\epsilon_0$ \\[\\epsilon_0\\geq -0.7833...,\\] close to the replica symmetry breaking and numerical simulations values.

This thesis describes the application of quantum mechanical methods on organic chemistry. The ground- and excited states of functionalized oligo(cyclohexylidenes) have been explored as in function of chain length, conformation and substitution. VB theory has been used to study the effect of cyc

This paper describes a transient state of polarization in an optical ground wire (OPGW) theoretically, experimentally and with field measurements in lightning conditions, which is considered one of the fastest phenomena of polarization fluctuations in the natural environment. These characteristics will be required for optical coherent communication for utilities in future and for application to sensing of lightning with OPGW.

In this paper we study a class of Klein-Gordon-Maxwell system when the nonlinearity exhibits critical growth. First we prove both existence and groundstate solutions for this system with a periodic potencial V, and then we show the existence in the case that a nonperiodic potencial V is introduced.

The groundstate of the frustrated equilateral triangular spin tube CsCrF4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by 19F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.

@@ We study the pairwise entanglement and mixture of a three-qubit XXZ spin chain in the groundstate in thepresence of an external magnetic field B. The effects of the magnetic field, the anisotropy and the temperature on the entanglement and mixture are considered, and entanglement versus the mixture of all the two-spin states is investigated. We find that the maximal entangled mixed state can be obtained in the considered system by controlling the magnetic field. Our results provide another way to generate maximally entangled mixed states.

We investigate the ground-state phase diagram of the Kondo lattice model with classical localized spins on triangular-to-kagome lattices by using a variational calculation. We identify the parameter regions where a four-sublattice noncoplanar order is stable with a finite spin scalar chirality while changing the lattice structure from triangular to kagome continuously. Although the noncoplanar spin states appear in a wide range of parameters, the spin configurations on the kagome network beco...

The correlated basis function theory is applied to the study of medium-heavy doubly closed shell nuclei with different wave functions for protons and neutrons and in the jj coupling scheme. State dependent correlations including tensor correlations are used. Realistic two-body interactions of Argonne and Urbana type, together with three-body interactions have been used to calculate groundstate energies and density distributions of the 12C, 16O, 40Ca, 48Ca and 208Pb nuclei.

In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the groundstate condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.

In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the groundstate condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.

In this chapter, we consider the question of how the ordered clusters of Hox genes arose during evolution. Since ordered Hox clusters are found in all major superphyla, we have to assume that the Hox clusters arose before the Cambrian "explosion" giving rise to all of these taxa. Based on his studies of the bithorax complex (BX-C) in Drosophila Lewis considered the groundstate to be the mesothoracic segment (T2) since the deletion of all of the genes of the BX-C leads to a transformation of all segments from T3 to A8/9 (the last abdominal segment) into T2 segments. We define the developmental groundstate genetically, by assuming that loss-of-function mutants lead to transformations toward the groundstate, whereas gain-of-function mutants lead to homeotic transformations away from the groundstate. By this definition, T2 also represents the developmental groundstate, if one includes the anterior genes, that is, those of the Antennapedia complex. We have reconstructed the evolution of the Hox cluster on the basis of known genetic mechanisms which involve unequal crossover and lead from an urhox gene, first to an anterior and a posterior gene and subsequently to intermediate genes which are progressively inserted, between the anterior and posterior genes. These intermediate genes are recombinant due to unequal crossover, whereas the anterior and posterior genes are not affected and therefore had the longest time to diverge from the urhox gene. The molecular phylogenetic analysis strongly supports this model. We consider the groundstate to be both developmental and evolutionary and to represent the prototypic body segment. It corresponds to T2 and is specified by Antennapedia or Hox6, respectively. Experiments in the mouse also suggest that the groundstate is a thoracic segment. Evolution leads from the prototypic segment to segmental divergence in both the anterior and posterior direction. The most anterior head and tail segments are specified by homeobox genes

Full Text Available Enzymes stabilize transition states of reactions while limiting binding to groundstates, as is generally required for any catalyst. Alkaline Phosphatase (AP and other nonspecific phosphatases are some of Nature's most impressive catalysts, achieving preferential transition state over groundstate stabilization of more than 10²²-fold while utilizing interactions with only the five atoms attached to the transferred phosphorus. We tested a model that AP achieves a portion of this preference by destabilizing groundstate binding via charge repulsion between the anionic active site nucleophile, Ser102, and the negatively charged phosphate monoester substrate. Removal of the Ser102 alkoxide by mutation to glycine or alanine increases the observed Pi affinity by orders of magnitude at pH 8.0. To allow precise and quantitative comparisons, the ionic form of bound P(i was determined from pH dependencies of the binding of Pi and tungstate, a P(i analog lacking titratable protons over the pH range of 5-11, and from the ³¹P chemical shift of bound P(i. The results show that the Pi trianion binds with an exceptionally strong femtomolar affinity in the absence of Ser102, show that its binding is destabilized by ≥10⁸-fold by the Ser102 alkoxide, and provide direct evidence for groundstate destabilization. Comparisons of X-ray crystal structures of AP with and without Ser102 reveal the same active site and P(i binding geometry upon removal of Ser102, suggesting that the destabilization does not result from a major structural rearrangement upon mutation of Ser102. Analogous Pi binding measurements with a protein tyrosine phosphatase suggest the generality of this groundstate destabilization mechanism. Our results have uncovered an important contribution of anionic nucleophiles to phosphoryl transfer catalysis via groundstate electrostatic destabilization and an enormous capacity of the AP active site for specific and strong recognition of the

We present two enhancements to our methods for calculating vibrational-rotational free energies by Feynman path integrals, namely, a sequential sectioning scheme for efficiently generating random free-particle paths and a stratified sampling scheme that uses the energy of the path centroids. These improved methods are used with three interaction potentials to calculate equilibrium constants for the fractionation behavior of Cl(-) hydration in the presence of a gas-phase mixture of H(2)O, D(2)O, and HDO. Ion cyclotron resonance experiments indicate that the equilibrium constant, K(eq), for the reaction Cl(H(2)O)(-) + D(2)O right harpoon over left harpoon Cl(D(2)O)(-) + H(2)O is 0.76, whereas the three theoretical predictions are 0.946, 0.979, and 1.20. Similarly, the experimental K(eq) for the Cl(H(2)O)(-) + HDO right harpoon over left harpoon Cl(HDO)(-) + H(2)O reaction is 0.64 as compared to theoretical values of 0.972, 0.998, and 1.10. Although Cl(H(2)O)(-) has a large degree of anharmonicity, K(eq) values calculated with the harmonic oscillator rigid rotator (HORR) approximation agree with the accurate treatment to within better than 2% in all cases. Results of a variety of electronic structure calculations, including coupled cluster and multireference configuration interaction calculations, with either the HORR approximation or with anharmonicity estimated via second-order vibrational perturbation theory, all agree well with the equilibrium constants obtained from the analytical surfaces.

We present an improved version of our "path-by-path" enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P(-6)) to O(P(-12)), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational-rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan-Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300-3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.

Potential curves for the groundstate and the first excited state of NaAr were determined. The van der Waals molecule NaAr was prepared by supersonic free jet expansion of a mixture of sodium, argon, and helium. The electronic transition from the groundstate to the first excited state A2pi was excited by a tunable dye laser and the resulting fluorescence was studied. The dispersed fluorescence spectra show discrete and diffuse features, corresponding to transitions from excited vibrational levels of the A state to bound and unbound levels of the x state. The characteristic reflection structure in the bound-free spectra permits an unambiguous assignment of the vibrational numbering in the A state, and this assignment together with previously measured spectroscopic constants are used to calculate the potential curve of the A state. The discrete structure in the fluorescence spectra is used to determine the potential curve of the x state in the well region, and the repulsive part of the X curve is then deduced through trial-and-error simulation of the bound-free spectra.

Here we first discuss briefly the quantum annealing technique. We then study the quantum annealing of Sherrington-Kirkpatrick spin glass model with the tuning of both transverse and longitudinal fields. Both the fields are time-dependent and vanish adiabatically at the same time, starting from high values. We solve, for rather small systems, the time-dependent Schrodinger equation of the total Hamiltonian by employing a numerical technique. At the end of annealing we obtain the final state having high overlap with the exact groundstate(s) of classical spin glass system (obtained independently).

The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the groundstate for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from

We present an ab initio study of OH(-)(H2O)n (n = 1-7) clusters in their lowest three singlet and two triplet electronic states, calculated with the RASPT2 method. Minimum energy structures were obtained by geometry optimization for both (a) the 1(1)Σ(+) groundstate and (b) the 1(3)Π excited state. From these structures, vertical detachment energies (VDEs), transition energies, and atomic charges were calculated. (a) We found that ground-state geometries present the hydroxide at the surface, accepting three and four H bonds from water. The excess charge is strongly stabilized by water up to a VDE of 6.7 eV for n = 7. Bound singlet excited states for ground-state geometries exist for n ≥ 3, and their VDE increases up to 1 eV for n = 7. (b) The 1(3)Π state equilibrium geometries completely differ from the ground-state geometries. They are characterized by the hydroxide acting as a single H bond donor to a water molecule, which then donates a H-bond to two others, forming a "tree" pattern. All minimum energy structures present this "tree" pattern and a constant total number of 2n - 2 H bonds, or equivalently 3 dangling hydrogens. The excess charge stabilizes from n = 2 and goes mainly at the surface, on the dangling hydrogens of water. An almost neutral OH radical is then formed. Resulting structural resemblances with the neutral system make the VDEs of the first excited states weakly geometry dependent but size sensitive because of additive polarization effects. In contrast, the 1(1)Σ(+) state at the 1(3)Π geometries is strongly sensitive to structural patterns. We bring out existing correlations between these patterns and the corresponding 1(1)Σ(+) state energy increase, which leads to couplings with excited states and possibly to an inversion of the state energy order. From these assessments, we propose a scenario for recombination of aqueous hydroxide following excitation in a charge-transfer-to-solvent state.

This paper reports (222)Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited (222)Rn concentrations exceeding 11Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of (222)Rn found may be entirely attributed to the nature of aquifer rocks.

By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\

We propose to systematically study the groundstate properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the groundstate and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.

Three dimensional potential energy surfaces of the ground and excited states of ethylene were calculated at the MRCEPA (Multi Reference Coupled Electronic Pair Approximation) level. The modes included are the torsion, the CC stretch, and the symmetric scissors. Full vibrational calculations were performed using the Lanczos/grid method. The avoided crossing between the V and the R state was dealt with in a diabetic model. The groundstate results agree within 3 up to the highest vibrational level known experimentally. The origin and the maximum of the V back arrow N band are calculated at 5.68 and 7.82 eV, respectively, approximately 0.2 eV above the somewhat ambiguous experimental values. This work considerably diminishes the existing gap of approximately 0.5 eV between theory and experiment.

The groundstates of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree–Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron–hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates. - Highlights: • Groundstates in doped bilayered t-J-U models are studied. • Variational wave functions are Gutzwiller projected wave functions. • Site double occupancies are variational parameters. • Spontaneous interlayer phase separation may occur in bilayers. • Stronger tendency toward phase separation in electron doped bilayers.

We study the ground-state cooling of a mechanical oscillator linearly coupled to the charge of a quantum dot inserted between a normal metal and a superconducting contact. Such a system can be realized, e.g., by a suspended carbon nanotube quantum dot with a capacitive coupling to a gate contact. Focusing on the subgap transport regime, we analyze the inelastic Andreev reflections which drive the resonator to a nonequilibrium state. For small coupling, we obtain that vibration-assisted reflections can occur through two distinct interference paths. The interference determines the ratio between the rates of absorption and emission of vibrational energy quanta. We show that ground-state cooling of the mechanical oscillator can be achieved for many of the oscillator's modes simultaneously or for single modes selectively, depending on the experimentally tunable coupling to the superconductor.

The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 1{sup 1}(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic {sup 3}He{mu}{sub 2} and {sup 4}He{mu}{sub 2} atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 1{sup 1}(S 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.

The ground-state dipole moments of seven biologically important purines (purine, 6-chloropurine, 6-mercaptopurine, hypoxanthine, theobromine, theophylline and caffeine) were determined at 25°C in acetic acid (all the above compounds with the exception of purine) and in ethyl acetate (purine, theophylline and caffeine). Because of its low solubility, it was not possible to measure the dipole moment of uric acid. The first excited singlet-state dipole moments were obtained on the basis of the Bakhshiev and Chamma—Viallet equations using the variation of the Stokes shift with the solvent dielectric constant-refractive index term. The theoretical dipole moments for all the purines listed above and including uric acid were calculated by combining the use of the PPP (π-LCI-SCF-MO) method for the π-contribution to the overall dipole moment with the σ-contribution obtained as a vector sum of the σbond moments and group moments. The experimental and theoretical values were compared with the data available in the literature for some of the purines under study. For several purines, the calculations were carried out for different tautomeric forms. Excited singlet-state dipole moments are smaller than the ground-state values by 0.8 to 2.2 Debye units for all purines under study with the exception of 6-chloropurine. The effects of the structure upon the ground- and excited-state dipole moments of the purines are discussed.

In this paper, we calculate the mass spectrum, weak decay constants, two photon decay widths, and two-gluon decay widths of ground (1S) and radially excited (2S, 3S,…) states of pseudoscalar charmoniuum and bottomonium such as ηc and ηb, as well as the mass spectrum and leptonic decay constants of groundstate (1S), excited (2S, 1D, 3S, 2D, 4S,…, 5D) states of vector charmonium and bottomonium such as J/ψ, and Υ, using the formulation of Bethe-Salpeter equation under covariant instantaneous ansatz (CIA). Our results are in good agreement with data (where ever available) and other models. In this framework, from the beginning, we employ a 4 × 4 representation for two-body (qq¯) BS amplitude for calculating both the mass spectra as well as the transition amplitudes. However, the price we have to pay is to solve a coupled set of equations for both pseudoscalar and vector quarkonia, which we have explicitly shown get decoupled in the heavy-quark approximation, leading to mass spectral equation with analytical solutions for both masses, as well as eigenfunctions for all the above states, in an approximate harmonic oscillator basis. The analytical forms of eigenfunctions for ground and excited states so obtained are used to evaluate the decay constants and decay widths for different processes.

We have calculated the isotropic $C\\_6$ coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state $X^1\\Sigma^+$. We consider the ten species made up of $^7$Li, $^{23}$Na, $^{39}$K, $^{87}$Rb and $^{133}$Cs. Following our previous work [M.~Lepers \\textit{et.~al.}, Phys.~Rev.~A \\textbf{88}, 032709 (2013)] we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the groundstate levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it i...

The ground and low-lying collective states of a rotating system of N = 3 bosons harmonically confined in quasi-two-dimension and interacting via repulsive finite-range Gaussian potential is studied in weakly to moderately interacting regime. The N-body Hamiltonian matrix is diagonalized in subspaces of quantized total angular momenta 0 ≥ L ≥ 4N to obtain the ground and low-lying eigenstates. Our numerical results show that breathing modes with N-body eigenenergy spacing of 2ħω⊥, known to exist in strictly 2D system with zero-range (δ-function) interaction potential, may as well exist in quasi-2D system with finite-range Gaussian interaction potential. To gain an insight into the many-body states, the von Neumann entropy is calculated as a measure of quantum correlation and the conditional probability distribution is analyzed for the internal structure of the eigenstates. In the rapidly rotating regime the groundstate in angular momentum subspaces L = (q/2)N (N - 1) with q = 2, 4 is found to exhibit the anticorrelation structure suggesting that it may variationally be described by a Bose-Laughlin like state. We further observe that the first breathing mode exhibits features similar to the Bose-Laughlin state in having eigenenergy, von Neumann entropy and internal structure independent of interaction for the three-boson system considered here. On the contrary, for eigenstates lying between the Bose-Laughlin like groundstate and the first breathing mode, values of eigenenergy, von Neumann entropy and internal structure are found to vary with interaction.

In thermal equilibrium the groundstate of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at non-zero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation can occur in the early Universe and may play an important role in its subsequent evolution.

In thermal equilibrium the groundstate of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at nonzero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new equilibrium state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation could occur in the early Universe and may play an important role in its subsequent evolution.

The effect of a homogeneous magnetic field, H/sub 0/. on the groundstate of an antiferromagnetic superconductor has been investigated. Assuming a one-dimensional like half-filled band, a new state has been found having gapless superconductivity and H/sub 0/-dependent order parameter. This state exists for Hsub(Q)/..delta../sub 0/ > 0.22 and when ..delta.. - Hsub(Q) <= H/sub 0/ < ..delta.. + Hsub(Q) Hsub(Q) is the staggered magnetic field, ..delta.. is the superconducting order parameter and ..delta../sub 0/ is ..delta.. in the absence of Hsub(Q) and H/sub 0/.

We propose a new extended theory of Ho\\v{r}ava gravity based on the following three conditions: (i) UV completion, (ii) healthy IR behavior and (iii) a stable vacuum state in quantized version of the theory. Compared with other extended theories, we stress that any realistic theory of gravity must have physical groundstates when quantization is performed. To fulfill the three conditions, we softly break the detailed balance but keep its basic structure unchanged. It turns out that the new model constructed in this way can avoid the strong coupling problem and remains power-counting renormalizable, moreover, it has a stable vacuum state by an appropriate choice of parameters.

Ladder operators for the simplest version of a rationally extended quantum harmonic oscillator (REQHO) are constructed by applying a Darboux transformation to the quantum harmonic oscillator system. It is shown that the physical spectrum of the REQHO carries a direct sum of a trivial and an infinite-dimensional irreducible representation of the polynomially deformed bosonized osp(1|2) superalgebra. In correspondence with this the groundstate of the system is isolated from other physical states but can be reached by ladder operators via non-physical energy eigenstates, which belong to either an infinite chain of similar eigenstates or to the chains with generalized Jordan states. We show that the discrete chains of the states generated by ladder operators and associated with physical energy levels include six basic generalized Jordan states, in comparison with the two basic Jordan states entering in analogous discrete chains for the quantum harmonic oscillator.

This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the groundstate of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the groundstate a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested groundstate for the U{sub 2}Mo compound.

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

An algebraic diagonalization method is proposed. As two examples, the Hamiltonians of BCS ground stateunder mean-field approximation and XXZ antiferromagnetic model in linear spin-wave frame have been diagonalized byusing SU(2), SU(1,1) Lie algebraic method, respectively. Meanwhile, the eigenstates of the above two models are revealedto be SU(2), SU(1,1) coherent states, respectively. The relation between the usual Bogoliubov Valatin transformationand the algebraic method in a special case is also discussed.

A model is presented for the contribution of ground-state charge transfer between a metal and adsorbate to surface-enhanced Raman scattering (SERS). It is shown that this contribution can be understood using the vibronic theory for calculating Raman intensities. The enhancement is due to vibronic coupling of the molecular groundstate to the metal states, the coupling mechanism being a modulation of the ground-state charge-transfer energy by the molecular vibrations. An analysis of the coupling operator gives the selection rules for this process, which turn out to be dependent on the overall symmetry of the adsorbate-metal system, even if the charge transfer is small enough for the symmetry of the adsorbate to remain the same as that of the free molecule. It is shown that the model can yield predictions on the properties of SERS, e.g., specificity to adsorption geometry, appearance of forbidden bands, dependence on the applied potential, and dependence on the excitation wavelength. The predictions are in good agreement with experimental results. It is also deduced from this model that in many cases atomic-scale roughness is a prerequisite for the observation of SERS. A result on the magnitude of the enhancement can only be given in a crude approximation. Although in most cases an additional electromagnetic enhancement seems to be necessary to give an observable signal, this charge-transfer mechanism should be important in many SERS systems.

A monolayer FeSe thin film grown on SrTiO3(001) (STO) shows the sign of Tc>77 K , which is higher than the Tc record of 56 K for bulk FeAs-based superconductors. However, little is known about the magnetic groundstate of FeSe, which should be closely related to its unusual superconductivity. Previous studies presume the collinear stripe antiferromagnetic (AFM) state as the groundstate of FeSe, the same as that in FeAs superconductors. Here we find a magnetic order named the "pair-checkerboard AFM" as the magnetic groundstate of tetragonal FeSe. The pair-checkerboard order results from the interplay between the nearest-, next-nearest, and unnegligible next-next-nearest neighbor magnetic exchange couplings of Fe atoms. The monolayer FeSe in pair-checkerboard order shows an unexpected insulating behavior with a Dirac-cone-like band structure related to the specific orbital order of the dx z and dy z characters of Fe atoms, which could explain the recently observed insulator-superconductor transition. The present results cast insights on the magnetic ordering in FeSe monolayer and its derived superconductors.

On 23 May 2011, CDC identified a multistate cluster of Salmonella Heidelberg infections and two multidrug-resistant (MDR) isolates from ground turkey retail samples with indistinguishable pulsed-field gel electrophoresis patterns. We defined cases as isolation of outbreak strains in persons with illness onset between 27 February 2011 and 10 November 2011. Investigators collected hypothesis-generating questionnaires and shopper-card information. Food samples from homes and retail outlets were collected and cultured. We identified 136 cases of S. Heidelberg infection in 34 states. Shopper-card information, leftover ground turkey from a patient's home containing the outbreak strain and identical antimicrobial resistance profiles of clinical and retail samples pointed to plant A as the source. On 3 August, plant A recalled 36 million pounds of ground turkey. This outbreak increased consumer interest in MDR Salmonella infections acquired through United States-produced poultry and played a vital role in strengthening food safety policies related to Salmonella and raw ground poultry.

Full Text Available We consider a class of coupled nonlinear Schrödinger systems with potential terms and combined power-type nonlinearities. We establish the existence of groundstates, by using a variational method. As an application, some symmetry results for groundstates of Schrödinger systems with harmonic potential terms are obtained.

The properties of the groundstate in the spin-2 transverse Ising model with the presence of a crystal field arestudied by using the effective-field theory with correlations. The longitudinal and transverse magnetizations, the phasediagram and the internal energy in the groundstate are given numerically for a honeycomb lattice (z=3).

The properties of the groundstate in the spin-2 transverse Ising model with the presence of a crystal of a crystal field are studied by using the effective-field theory with correlations,The longitudinal and transverse magnetizations,the phase diagram and the internal energy in the groundstate are given numerically for a honeycomb lattice(z=3).

The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis...... functions, these calculations yielded also the rotational g factor, the electric dipolar moment, and its gradient with internuclear distance for LiH in its electronic groundstate X (1)Sigma(+). The vibrational g factor g(v) exhibits a pronounced minimum near internuclear distance R = 3.65 x 10(-10) m...... state A (1)Sigma(+). The irreducible contribution g(r)(irr)(R) to the rotational g factor increases monotonically over the calculated domain, whereas the irreducible contribution g(v)(irr)(R) to the vibrational g factor has a minimum at the same location as that of g(v) itself. From these calculated...

Using an efficient cluster approach, we study the physics of two-dimensional lattice bosons in a strong magnetic field in the regime where the tunneling is much weaker than the on-site interaction strength. We study both the dilute, hard-core bosons at filling factors much smaller than unity occupation per site and the physics in the vicinity of the superfluid-Mott lobes as the density is tuned away from unity. For hard-core bosons, we carry out extensive numerics for a fixed flux per plaquette ϕ =1 /5 and ϕ =1 /3 . At large flux, the lowest-energy state is a strongly correlated superfluid, analogous to He-4, in which the order parameter is dramatically suppressed, but nonzero. At filling factors ν =1 /2 ,1 , we find competing incompressible states which are metastable. These appear to be commensurate density wave states. For small flux, the situation is reversed and the groundstate at ν =1 /2 is an incompressible density wave solid. Here, we find a metastable lattice supersolid phase, where superfluidity and density wave order coexist. We then perform careful numerical studies of the physics near the vicinity of the Mott lobes for ϕ =1 /2 and ϕ =1 /4 . At ϕ =1 /2 , the superfluid groundstate has commensurate density wave order. At ϕ =1 /4 , incompressible phases appear outside the Mott lobes at densities n =1.125 and n =1.25 , corresponding to filling fractions ν =1 /2 and 1, respectively. These phases, which are absent in single-site mean-field theory, are metastable and have slightly higher energy than the superfluid, but the energy difference between them shrinks rapidly with increasing cluster size, suggestive of an incompressible groundstate. We thus explore the interplay between Mott physics, magnetic Landau levels, and superfluidity, finding a rich phase diagram of competing compressible and incompressible states.

California and Nevada compose Segment 1 of the Ground Water Atlas of the United States. Segment 1 is a region of pronounced physiographic and climatic contrasts. From the Cascade Mountains and the Sierra Nevada of northern California, where precipitation is abundant, to the Great Basin in Nevada and the deserts of southern California, which have the most arid environments in the United States, few regions exhibit such a diversity of topography or environment. Since the discovery of gold in the mid-1800's, California has experienced a population, industrial, and agricultural boom unrivaled by that of any other State. Water needs in California are very large, and the State leads the United States in agricultural and municipal water use. The demand for water exceeds the natural water supply in many agricultural and nearly all urban areas. As a result, water is impounded by reservoirs in areas of surplus and transported to areas of scarcity by an extensive network of aqueducts. Unlike California, which has a relative abundance of water, development in Nevada has been limited by a scarcity of recoverable freshwater. The Truckee, the Carson, the Walker, the Humboldt, and the Colorado Rivers are the only perennial streams of significance in the State. The individual basin-fill aquifers, which together compose the largest known ground-water reserves, receive little annual recharge and are easily depleted. Nevada is sparsely populated, except for the Las Vegas, the Reno-Sparks, and the Carson City areas, which rely heavily on imported water for public supplies. Although important to the economy of Nevada, agriculture has not been developed to the same degree as in California due, in large part, to a scarcity of water. Some additional ground-water development might be possible in Nevada through prudent management of the basin-fill aquifers and increased utilization of ground water in the little-developed carbonate-rock aquifers that underlie the eastern one-half of the State

For a nonrelativistic hydrogen atom minimally coupled to the quantized radiation field we construct the groundstate projection P by a continuous approximation scheme as an alternative to the iteration scheme recently used by Fröhlich, Pizzo, and the first author [V. Bach, J. Fröhlich, A. Pizzo, Infrared-finite algorithms in QED: The groundstate of an atom interacting with the quantized radiation field, Comm. Math. Phys. (2006), doi: 10.1007/s00220-005-1478-3]. That is, we construct P=limP as the limit of a continuously differentiable family ()t⩾0 of groundstate projections of infrared regularized Hamiltonians H. Using the ODE solved by this family of projections, we show that the norm ‖P‖ of their derivative is integrable in t which in turn yields the convergence of P by the fundamental theorem of calculus.

@@ We investigate the groundstate properties of the new element 278113 and of the α-decay chain with different models, where the new element Z = 113 has been produced at RIKEN in Japan by cold-fusion reaction [Morita et al.J.Phys.Soc.Jpn.73 (2004) 2593].The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model.Theoretical half-lives also reasonably agree with the data.Calculations further show that prolate deformation is important for the groundstates of the nuclei in the α-decay chain of 278113.The common points and differences among different models are compared and discussed.

Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground-state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.

To explain some features of CuO sub 2 base high-temperature superconductors (HTSC) one should take account of possibility of electron transfer to the crystalline structure mode next to the nearest one. It terms of approximation of static fluctuations one calculated the energy of groundstate in two-dimensional B-B'-U Hubbard model. Lattice is assumed to consist of two sublattices formed by various type atoms. The calculation results of groundstate energy are compared with the precise solution for one-dimensional Hubbard model derived previously. Comparison of the precise and the approximated solutions shows that approximation of static fluctuations describes adequately behavior of the Hubbard studied model within both weak and strong correlation ranges

The influence of free carriers on the groundstate of the exciton at zero magnetic field in a quasi-two-dimensional quantum well that contains a gas of free electrons is considered in the framework of the random phase approximation. The effects of the exciton–charge-density interaction and the inelastic scattering processes due to the electron–electron exchange interaction are taken into account. The effect of phase-space filling is considered using an approximate approach. The results of the calculation are compared with the experimental data. - Highlights: • We discussed the effect of free carriers on the exciton groundstate in quantum wells. • The processes of exciton–electron scattering become the most important for excitons in doped QWs. • The direct Coulomb scattering can be neglected. • The most important becomes the exchange inelastic exciton–electron scattering.

Within the framework of Feynman path-integral variational theory, we calculate the ground-state energy of a polaron in parabolic quantum wires in the presence of a Coulomb potential. It is shown that the polaronic correction to the ground-state energy is more sensitive to the electron-phonon coupling constant than the Coulomb binding parameter,and it increases monotonically with decreasing effective wire radius. Moreover, compared to the results obtained by Feynman Haken variational path-integral theory, we obtain better results within the Feynman path-integral variational approach (FV approach). Applying our calculation to several polar semiconductor quantum wires, we find that the polaronic correction can be considerably large.

A relativistic analysis of p + 40Ca elastic scattering with different nuclear groundstate target densities at 135 to 200 MeV is presented in this paper. It is found that the IGO densities are more consistent in reproducing the data over the energy range considered here. The reproduction of spin-rotation-function data with the simultaneous fitting of differential cross-section and analyzing power, and the appearance of wine-bottle-bottom shaped Re eff() in the transition energy region, sensitively depends on the input nuclear groundstate densities and are not solely the relativistic characteristic signatures. We also found that the wine-bottle-bottom shaped Re eff() is preferred by the spin observables in the transition energy region (i.e. 181 MeV to 200 MeV).

In the backdrop of many models, the heavy cluster structure of the groundstate of $^{24}$Mg has been probed experimentally for the first time using the heavy cluster knockout reaction $^{24}$Mg($^{12}$C, $^{212}$C)$^{12}$C in thequasifree scattering kinematic domain. In the ($^{12}$C, $^{212}$C) reaction, the direct $^{12}$C-knockout cross-section was found to be very small. Finite-range knockout theory predictions were much larger for ($^{12}$C, 212C) reaction,indicating a very small $^{12}$C−$^{12}$C clustering in $^{24}$Mg(g.s.). Our present results contradict most of the proposed heavy cluster ($^{12}$C+$^{12}$C) structure models for the groundstate of $^{24}$Mg.

We experimentally demonstrated strong adiabatic mixed-field orientation of carbonyl sulfide molecules (OCS) in their absolute groundstate of $\\text{N}_{\\text{up}}/\\text{N}_{\\text{tot}}=0.882$. OCS was oriented in combined non-resonant laser and static electric fields inside a two-plate velocity map imaging spectrometer. The transition from non-adiabatic to adiabatic orientation for the rotational groundstate was studied by varying the applied laser and static electric field. Above static electric field strengths of 10~kV/cm and laser intensities of $10^{11} \\text{W/cm}^2$ the observed degree of orientation reached a plateau. These results are in good agreement with computational solutions of the time-dependent Schr\\"odinger equation.

Heteronuclear alkali-metal dimers represent the class of molecules of choice for creating samples of ultracold molecules exhibiting an intrinsic large permanent electric dipole moment. Among them, the KCs molecule, with a permanent dipole moment of 1.92 Debye still remains to be observed in ultracold conditions. Based on spectroscopic studies available in the literature completed by accurate ab initio calculations, we propose several optical coherent schemes to create ultracold bosonic and fermionic KCs molecules in their absolute rovibrational ground level, starting from a weakly bound level of their electronic groundstate manifold. The processes rely on the existence of convenient electronically excited states allowing an efficient stimulated Raman adiabatic transfer of the level population.

Full Text Available A decay spectroscopy experiment was performed within the EURICA campaign at RIKEN in 2012. It aimed at the isomer and particle spectroscopy of excited states and groundstates in the mass region below the doubly magic 100Sn. The N = Z nuclei 98In, 96Cd and 94Ag were of particular interest for the present study. Preliminary results on the neutron deficient nuclei 93Ag and 94Ag are presented. In 94Ag a more precise value for the half-life of the ground state’s superallowed Fermi transition was deduced. In addition the energy spectra of the mentioned decay could be reproduced through precise Geant4 simulations of the used active stopper SIMBA. This will enable us to extract Qβ values from the measured data. The decay of 93Ag is discussed based on the observed implantation-decay correlation events.

On the basis of systematic calculations for 1364 heavy and superheavy nuclei, including odd-systems, we have found a few candidates for high-K groundstates in superheavy nuclei. The macroscopic-microscopic model based on the deformed Woods-Saxon single particle potential which we use offers a reasonable description of SH systems, including known: nuclear masses, $Q_{\\alpha}$-values, fission barriers, groundstate deformations, super- and hyper-deformed minima in the heaviest nuclei. %For odd and odd-odd systems, both ways of including pairing correlations, % blocking and the quasi-particle method, have been applied. Exceptionally untypical high-K intruder contents of the g.s. found for some nuclei accompanied by a sizable excitation of the parent configuration in daughter suggest a dramatic hindrance of the $\\alpha$-decay. Multidimensional hyper-cube configuration - constrained calculations of the Potential Energy Surfaces (PES's) for one especially promising candidate, $^{272}$ Mt, shows a $\\backsimeq$ 6 Me...

We show how to define and calculate the groundstate energy of a system of quantum particles with δ attractive interactions when the number of particles n is non-integer. The question is relevant to obtain the probability distribution of the free energy of a directed polymer in a random medium. When one expands the groundstate energy in powers of the interaction, all the coefficients of the perturbation series are polynomials in n, allowing to define the perturbation theory for non-integer n. We develop a procedure to calculate all the cumulants of the free energy of the directed polymer and we give explicit, although complicated, expressions of the first three cumulants.

We continue the investigations of the $^{16}$O groundstate using the coupled-cluster expansion [$\\exp({\\bf S})$] method with realistic nuclear interaction. In this stage of the project, we take into account the three nucleon interaction, and examine in some detail the definition of the internal Hamiltonian, thus trying to correct for the center-of-mass motion. We show that this may result in a better separation of the internal and center-of-mass degrees of freedom in the many-body nuclear wave function. The resulting groundstate wave function is used to calculate the "theoretical" charge form factor and charge density. Using the "theoretical" charge density, we generate the charge form factor in the DWBA picture, which is then compared with the available experimental data. The longitudinal response function in inclusive electron scattering for $^{16}$O is also computed.

The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.

We consider a single ion confined in a trap under radiation of two traveling waves of lasers. In the strong-excitation regime and without the restriction of Lamb-Dicke limit, the Hamiltonian of the system is similar to a driving Jaynes-Cummings model without rotating wave approximation (RWA). The approach we developed enables us to present a complete eigensolutions, which makes it available to compare with the solutions under the RWA. We find that, the groundstate in our non-RWA solution is energically lower than the counterpart under the RWA. If we have the ion in the groundstate, it is equivalent to a spin dependent force on the trapped ion. Discussion is made for the difference between the solutions with and without the RWA, and for the relevant experimental test, as well as for the possible application in quantum information processing.

We study, by quantum Monte Carlo simulations, the groundstate of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the groundstate becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.

We propose a way-universal wave-function overlap-to extract universal topological data from generic groundstates of gapped systems in any dimensions. Those extracted topological data might fully characterize the topological orders with a gapped or gapless boundary. For nonchiral topological orders in (2+1)D, these universal topological data consist of two matrices S and T, which generate a projective representation of SL(2,Z) on the degenerate groundstate Hilbert space on a torus. For topological orders with a gapped boundary in higher dimensions, these data constitute a projective representation of the mapping class group MCG(M^{d}) of closed spatial manifold M^{d}. For a set of simple models and perturbations in two dimensions, we show that these quantities are protected to all orders in perturbation theory. These overlaps provide a much more powerful alternative to the topological entanglement entropy and allow for more efficient numerical implementations.

In this paper,authors consider the existence,uniqueness and nonexistence of the radial groundstate to the following p-Laplacian equation:△pu+uq-|Dulσ=0,x ∈Rn,where 2≤pground state to the above p-Laplacian equation.

The electric quadrupole moment of the 20 13 33Al groundstate, located at the border of the island of inversion, was obtained using continuous-beam β -detected nuclear quadrupole resonance (β -NQR). From the measured quadrupole coupling constant νQ=2.31 (4 ) MHz in an α -Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: 33Al>Qs 141 (3 ) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the groundstate wave function, favoring the excitation of two neutrons across the N =20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z ≥14 isotopes.

By the density-functional calculation we investigate the ground-state properties of Bose-Fermi mixture confined in one-dimensional harmonic traps. The homogeneous mixture of bosons and polarized fermions with contact interaction can be exactly solved by the Bethe-ansatz method. After giving the exact formula of groundstate energy density, we employ the local-density approximation to determine the density distribution of each component. It is shown that with the increase in interaction, the total density distribution evolves to Fermi-like distribution and the system exhibits phase separation between two components when the interaction is strong enough but finite. While in the infinite interaction limit both bosons and fermions display the completely same Fermi-like distributions and phase separation disappears.

We present a global optimization method, called the simulated annealing, to the groundstate energies of excitons. The proposed method does not require the partial derivatives with respect to each variational parameter or solving an eigenequation, so the present method is simpler in software programming than the variational method,and overcomes the major difficulties. The groundstate energies of ionized-donor-bound excitons (D+,X) have beencal culated variationally for all values of effective electron-to-hole mass ratio σ. They are compared with those obtained by the variational method. The results obtained demonstrate that the proposed method is simple, accurate, and has more advantages than the traditional methods in calculation.

We present a global optimization method, called the simulated annealing, to the groundstate energies of excitons. The proposed method does not require the partial derivatives with respect to each variational parameter or solving an eigenequation, so the present method is simpler in software programming than the variational method,and overcomes the major difficulties. The groundstate energies of ionized-donor-bound excitons (D+, X) have been calculated variationally for all values of effective electron-to-hole mass ratio σ. They are compared with those obtained by the variational method. The results obtained demonstrate that the proposed method is simple, accurate, and has more advantages than the traditional methods in calculation.

The ground-state phase diagram of S = 2 antiferromagnetic Heisenberg chains with coexisting uniform and alternating single-site anisotropies is investigated by the numerical exact diagonalization and density matrix renormalization group methods. We find the Haldane, large-D, Néel, period-doubled Néel, gapless spin fluid, quantized and partial ferrimagnetic phases. The Haldane phase is limited to the close neighborhood of the isotropic point. Within numerical accuracy, the transition from the gapless spin-fluid phase to the period-doubled Néel phase is a direct transition. Nevertheless, the presence of a narrow spin-gap phase between these two phases is suggested on the basis of the low-energy effective theory. The ferrimagnetic groundstate is present in a wide parameter range. This suggests the realization of magnetized single-chain magnets with a uniform spin magnitude by controlling the environment of each magnetic ion without introducing ferromagnetic interactions.

The electric quadrupole moment of the 33Al20 groundstate, located at the border of the island of inversion, was obtained using continuous-beam beta-detected nuclear quadrupole resonance (beta-NQR). From the measured quadrupole coupling constant Q = 2.31(4) MHz in an alpha-Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: Qs= 141(3) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the groundstate wave function, favoring the excitation of two neutrons across the N = 20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z>14 isotopes.

A semiclassical model supporting the destructive interference interpretation of zero-width resonances (ZWRs) is extended to wavelengths inducing c--type curve crossing situations in Na2 strong-field dissociation. This opens the possibility to get critical couples of wavelengths λ and field intensities I to reach ZWRs associated with the ground vibrationless level v =0 , that, contrary to other vibrational states (v >0 ), is not attainable for the commonly referred c+-type crossings. The morphology of such ZWRs in the laser (I ,λ ) parameter plane and their usefulness in filtration strategies aiming at molecular cooling down to the ground v =0 state are examined within the frame of an adiabatic transport scheme.

We propose a process to convert ultracold metastable Cs$_2$ molecules in their lowest triplet state into (singlet) groundstate molecules in their lowest vibrational levels. Molecules are first pumped into an excited triplet state, and the triplet-singlet conversion is facilitated by a two-step spontaneous decay through the coupled $A^{1}\\Sigma_{u}^{+} \\sim b ^{3}\\Pi_{u}$ states. Using spectroscopic data and accurate quantum chemistry calculations for Cs$_2$ potential curves and transition dipole moments, we show that this process has a high rate and competes favorably with the single-photon decay back to the lowest triplet state. In addition, we demonstrate that this conversion process represents a loss channel for vibrational cooling of metastable triplet molecules, preventing an efficient optical pumping cycle down to low vibrational levels.

We study quantum disordered groundstates of the two-dimensional Heisenberg-Kitaev model on the triangular lattice using a Schwinger boson approach. Our aim is to identify and characterize potential gapped quantum spin liquid phases that are stabilized by anisotropic Kitaev interactions. For antiferromagnetic Heisenberg and Kitaev couplings and sufficiently small spin S , we find three different symmetric Z2 spin liquid phases, separated by two continuous quantum phase transitions. Interestingly, the gap of elementary excitations remains finite throughout the transitions. The first spin liquid phase corresponds to the well-known zero-flux state in the Heisenberg limit, which is stable with respect to small Kitaev couplings and develops 120∘ order in the semiclassical limit at large S . In the opposite Kitaev limit, we find a different spin liquid groundstate, which is a quantum disordered version of a magnetically ordered state with antiferromagnetic chains, in accordance with results in the classical limit. Finally, at intermediate couplings, we find a spin liquid state with unusual spin correlations. Upon spinon condensation, this state develops Bragg peaks at incommensurate momenta in close analogy to the magnetically ordered Z2 vortex crystal phase, which has been analyzed in recent theoretical works.

In this work, we used numerical simulations to study the magnetic groundstate of the thin elongated (elliptical) ferromagnetic nano-islands made of Permalloy. In these systems, the effects of demagnetization of dipolar source generate a strong magnetic anisotropy due to particle shape, defining two fundamental magnetic groundstate configurations—vortex or type C. To describe the system, we considered a model Hamiltonian in which the magnetic moments interact through exchange and dipolar potentials. We studied the competition between the vortex states and aligned states—type C—as a function of the shape of each elliptical nano-islands and constructed a phase diagram vortex—type C state. Our results show that it is possible to obtain the elongated nano-islands in the C-state with aspect ratios less than 2, which is interesting from the technological point of view because it will be possible to use smaller islands in spin ice arrays. Generally, the experimental spin ice arrangements are made with quite elongated particles with aspect ratio approximately 3 to ensure the C-state.

In this paper, we study the following biharmonic equations Δ^2 u = λ{|u|^{2^{astast}(s)-2}u/|x|^s} + β a(x)|u|^{r-2}u,quad xin {{R}}^N. Under some suitable assumptions of {λ}, {β} and {a(x)}, the existence of ground-state solution and nonexistence of nontrivial solution are obtained by using variational methods. Moreover, the phenomenon of concentration of solutions is also explored.

We analyze the groundstate energy of helium atom confined by spherical impenetrable walls, and the role of the correlation energy in the total energy. The confinement of an atom in a cavity is one way in which we can model the effect of the external pressure on an atom. The calculations of energy of the system are carried out by the variational method. We find that the correlation energy remains almost constant for a range values of size of the boxes analyzed.

We present the current status in experimental investigations of the heaviest hydrogen-like systems at the Experimental Storage Ring (ESR) at GSI Darmstadt. Together with the most recent theoretical predictions the present experimental result provides a test of the leading quantum electrodynamical (QED) contributions on a percent level. In addition, the planned future experimental studies and related developments devoted to high-resolution spectroscopy of the ground-state in high-Z hydrogen-like systems are reviewed.

In this talk we shall show our recent results in understanding the spin$^{\\rm parity}$ 0$^+$ groundstate (0 g.s.) dominance of many-body systems. We propose a simple approach to predict the spin $I$ g.s. probabilities which does not require the diagonalization of a Hamiltonian with random interactions. Some findings related to the 0 g.s. dominance will also be discussed.

We report on some recent developments in our understanding of the light-quark mass dependence and the SU(3) flavor symmetry breaking corrections to the magnetic moments of the ground-state baryons in a covariant formulation of baryon chiral perturbation theory, the so-called EOMS formulation. We show that this covariant ChPT exhibits some promising features compared to its heavy-baryon and infrared counterparts.

Aim: The present study was conducted to determine the presence and prevalence of Campylobacter species in ground water in Sokoto, Sokoto State. Materials and Methods: The prevalence of Campylobacter species was determined by collecting a total of 74 water samples from wells in Sokoto over a period of four months from May to August 2011 and analyzed using cultural isolation techniques and biochemical characterization. Results: Totally 39 (52.70%) water samples were Campylobacter positive. The ...

We investigate the perturbative expansions of the ground-state wavefunctions of the quantum anharmonic oscillators. With an appropriate change of spatial scale, the weak-coupling Schroedinger equation is transformed to an equivalent strong-coupling one. The Friedberg-Lee-Zhao method is applied to obtain the improved perturbative expansions. These perturbative expansions give a correction to the WKB results for large spatial distances, and reproduce the conventional weak-coupling results for small spatial distances.

We investigate the perturbative expansions of the ground-state wavefunctions of the quantum anharmonic oscillators. With an appropriate change of spatial scale, the weak-coupling Schrödinger equation is transformed to an equivalent strong-coupling one. The Friedberg-Lee-Zhao method is applied to obtain the improved perturbative expansions. These perturbative expansions give a correction to the WKB results for large spatial distances, and reproduce the conventional weak-coupling results for small spatial distances.

The diagrammatic many-body perturbation theory is applied to the groundstate of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.

We investigate the ground-state rotational bands of nuclei with Z ≥ 100 using cluster model proposed by Buck et al. [Phys. Rev. Lett. 94 (2005) 202501]. The core-cluster decomposition of each nucleus is determined by the corresponding electric quadrupole transition strength B(E2 : 2+ → 0+). The theoretical spectra of fermium and nobelium isotopes are compared with available experimental data. Good agreement between model and data is obtained.

The reaction of anhydrous FeCl(3) with 1H-benzotriazole-1-methanol (Bta-CH(2)OH) in MeOH produces the pentanuclear complex [Fe(5)O(2)(OMe)(2)(Bta)(4)(BtaH)(MeOH)(5)Cl(5)], containing a distorted tetrahedron of four Fe ions centred on a fifth. The central Fe is antiferromagnetically coupled to the peripheral Fe ions resulting in an S= 15/2 spin groundstate.

We consider a nonlinear Schrödinger equation (NLS) posed on a graph (or network) composed of a generic compact part to which a finite number of half-lines are attached. We call this structure a starlike graph. At the vertices of the graph interactions of δ-type can be present and an overall external potential is admitted. Under general assumptions on the potential, we prove that the NLS is globally well-posed in the energy domain. We are interested in minimizing the energy of the system on the manifold of constant mass (L 2-norm). When existing, the minimizer is called groundstate and it is the profile of an orbitally stable standing wave for the NLS evolution. We prove that a groundstate exists for sufficiently small masses whenever the quadratic part of the energy admits a simple isolated eigenvalue at the bottom of the spectrum (the linear groundstate). This is a wide generalization of a result previously obtained for a star-graph with a single vertex. The main part of the proof is devoted to prove the concentration compactness principle for starlike structures; this is non trivial due to the lack of translation invariance of the domain. Then we show that a minimizing, bounded, H 1 sequence for the constrained NLS energy with external linear potentials is in fact convergent if its mass is small enough. Moreover we show that the groundstate bifurcates from the vanishing solution at the bottom of the linear spectrum. Examples are provided with a discussion of the hypotheses on the linear part.

The ground-state ionization potentials of different isoelectronic sequences are calculated systemically with the multi-configuration Dirac-Fock method.The relativistic corrections,Breit and QED effects are included in the calculation.These results are compared with the scanty existing theoretical and experimental data in the literature.Analytical expressions are obtained for expressing our theoretical data along the different sequences.

Full Text Available We show the existence and uniqueness of a massless supersymmetric groundstate wavefunction of a SU(2 matrix model in a bounded smooth domain with Dirichlet boundary conditions. This is a gauge system and we provide a new framework to analyze the quantum spectral properties of this class of supersymmetric matrix models subject to constraints which can be generalized for arbitrary number of colors.

Full Text Available The discrete nonlinear Schrodinger equation is a nonlinear lattice system that appears in many areas of physics such as nonlinear optics, biomolecular chains and Bose-Einstein condensates. In this article, we consider a class of discrete nonlinear Schrodinger equations with unbounded potentials. We obtain some new sufficient conditions on the multiplicity results of groundstate solutions for the equations by using the symmetric mountain pass lemma. Recent results in the literature are greatly improved.

Use Jordan-Wigner transformation the eigenstates and eigenenergies of five qubits XX chain including external magnetic field are obtained. The concurrences Co,1 and C0,2 of groundstate are obtained. For the ferromagnetic,when [((√)5-1)/2]|J|

We report the creation of a sample of over 1000 ultracold $^{87}$RbCs molecules in the lowest rovibrational groundstate, from an atomic mixture of $^{87}$Rb and Cs, by magnetoassociation on an interspecies Feshbach resonance followed by stimulated Raman adiabatic passage (STIRAP). We measure the binding energy of the RbCs molecule to be $h c \\times 3811.576(1)$ cm$^{-1}$ and the $|\

The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its groundstate. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.

The present paper reports a determination of the potential energy surface for the electronic groundstate of the hydrogen selenide molecule through a direct least-squares fitting to experimental data using the MORBID (Morse oscillator rigid bender internal dynamics) approach developed by P. Jensen [ J. Mol. Spectrosc.128, 478-501 (1988); J. Chem. Soc. Faraday Trans. 284, 1315-1340 (1988)]. We have fitted a selection of 303 rotation-vibration energy spacings of H 280Se, D 280Se, and HD 80Se involving J ≤ 5 with a root-mean-square deviation of 0.0975 cm -1 for the rotational energy spacings and 0.268 cm -1 for the vibrational spacings. In the fitting, 14 parameters were varied. On the basis of the fitted potential surface we have studied the cluster effect in the vibrational groundstate of H 2Se, i.e., the formation of nearly degenerate, four-member groups of rotational energy levels [see I. N. Kozin, S. Klee, P. Jensen, O. L. Polyansky, and I. M. Pavlichenkov. J. Mol. Spectrosc., 158, 409-422 (1993), and references therein]. The cluster formation becomes more pronounced with increasing J. For example, four-fold clusters formed in the vibrational groundstate of H 280Se at J = 40 are degenerate to within a few MHz. Our predictions of the D 280Se energy spectrum show that for this molecule, the cluster formation is displaced towards higher J values than arc found for H 280Se. In the vibrational groundstate, the qualitative deviation from the usual rigid rotor picture starts at J = 12 for H 280Se and at J = 18 for D 280Se, in full agreement with predictions from semiclassical theory. An interpretation of the cluster eigenstates is discussed.

Full Text Available Based on simple lattice models of catalytic carbon dioxide synthesis from oxygen and carbon monoxide, phase diagrams are investigated at temperature T=0 by incorporating the nearest-neighbor interactions on a catalyst surface. The main types of ground-state phase diagrams of two lattice models are classified describing the cases of clean surface and surface containing impurities. Nonuniform phases are obtained and the conditions of their existence dependent on the interaction parameters are established.

This thesis describes the application of quantum mechanical methods on organic chemistry. The ground- and excited states of functionalized oligo(cyclohexylidenes) have been explored as in function of chain length, conformation and substitution. VB theory has been used to study the effect of cyclopentafusion on pyrene on its aromatic characteristics. Finally, the relevant part of the C6 H6 potentional energy surface has been explored to shed light on the reaction mechanism of the thermal elect...

The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto exactly solvable models of mathematical physics. This approach becomes asymptotically exact in the limit of a small wire radius but remains numerically accurate even for modestly thin wires.

Employing a combination of functional renormalization group calculations and projective determinantal quantum Monte Carlo simulations, we examine the Hubbard model on the square lattice bilayer at half filling. From this combined analysis, we obtain a comprehensive account on the groundstate phase diagram with respect to the extent of the system's metallic and (antiferromagnetically ordered) Mott-insulating as well as band-insulating regions. By means of an unbiased functional renormalizatio...

Direct access to the triplet emitting state from the groundstate is observed for Pt(II) complexes containing heterocyclic (CwedgeC', CwedgeN, NwedgeN') and bis(diphenylphosphino)alkane (PwedgeP') ligands. Extinction coefficients for such transitions are in the range 4-25 M(-)(1) cm(-)(1). Emission quantum yields resulting from singlet-to-triplet excitation are as high as 61-77 times the emission quantum yields resulting from singlet-to-singlet excitation at 296 K. The intersystem crossing quantum yield from the singlet excited state to triplet emitting state is lower than 2% at 296 K but is greatly enhanced at 77 K. The forbidden electronic transition observed for Pt(II) complexes is attributed to result from spin-orbit coupling due to the presence of Pt(II) in the skeleton structure. The importance of excitation spectra on the computation of emission quantum yields is discussed.

We consider the standard repulsive Hubbard model with a flat lowest-energy band for two one-dimensional lattices (diamond chain and ladder) as well as for a two-dimensional lattice (bilayer) at half filling of the flat band. The considered models do not fall in the class of Mielke-Tasaki flat-band ferromagnets, since they do not obey the connectivity conditions. However, the ground-state ferromagnetism can emerge, if the flat band becomes dispersive. To study this kinetic-energy-driven ferromagnetism we use perturbation theory and exact diagonalization of finite lattices. We find as a typical scenario that small and moderate dispersion may lead to a ferromagnetic groundstate for sufficiently large on-site Hubbard repulsion U >Uc , where Uc increases monotonically with the acquired bandwidth. However, we also observe for some specific parameter cases, that (i) ferromagnetism appears at already very small Uc, (ii) ferromagnetism does not show up at all, (iii) the critical on-site repulsion Uc is a nonmonotonic function of the bandwidth, or that (iv) a critical bandwidth is needed to open the window for ground-state ferromagnetism.

CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic groundstate. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (˜47%). In order to understand the unique groundstate of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique groundstate of CuFeSb.

We prove uniqueness of groundstate solutions for the $L^2$-critical boson star equation $\\sqrt{-\\Delta} u - \\big (|x|^{-1} \\ast |u|^2 \\big) u = -u$ in $\\R^3$, thereby settling a uniqueness conjecture of Lieb and Yau in [CMP \\textbf{112} (1987), 147--174] for the massless case. Our proof blends variational arguments with an harmonic extension to the halfspace $\\R^4_+ = \\R^3 \\times \\R_+$. Apart from uniqueness, we also establish the radial symmetry of groundstate solutions (up to translations) as well as the nondegeneracy of the linearization. Our results provide an indispensable basis for the blowup analysis for the time-dependent $L^2$-critical massless boson star equation. The main result of this paper can be generalized to different fractional powers $(-\\Delta)^s$ and dimensions $d \\geq 3$. In particular, it can be regarded as the first non-perturbative uniqueness result for groundstates of fractional elliptic nonlinear equations in higher space dimensions, beyond the conformally invariant case of Sobole...

Background: Theoretical calculations have shown that the energy and angular correlations in the three-body decay of the two-neutron unbound O26 can provide information on the ground-state wave function, which has been predicted to have a dineutron configuration and 2n halo structure. Purpose: To use the experimentally measured three-body correlations to gain insight into the properties of O26, including the decay mechanism and ground-state resonance energy. Method: O26 was produced in a one-proton knockout reaction from F27 and the O24+n+n decay products were measured using the MoNA-Sweeper setup. The three-body correlations from the O26 ground-state resonance decay were extracted. The experimental results were compared to Monte Carlo simulations in which the resonance energy and decay mechanism were varied. Results: The measured three-body correlations were well reproduced by the Monte Carlo simulations but were not sensitive to the decay mechanism due to the experimental resolutions. However, the three-body...

Small-angle neutron scattering (SANS) studies of the vortex lattice (VL) in the type-II superconductor MgB2 have revealed an unprecedented degree of metastability that is demonstrably not due to vortex pinning, [C. Rastovski et al . , Phys. Rev. Lett. 111, 107002 (2013)]. Application of an AC magnetic field to drive the VL to the groundstate revealed a two-step power law behavior, indicating a slow nucleation of groundstate domains followed by a faster growth. The dependence on the number of applied AC cycles is reminiscent of jamming of soft, frictionless spheres. Here, we report on detailed structural studies of both metastable and groundstate VL domains. These include measurements of VL correlation lengths as well as spatially resolved SANS measurements showing the VL domain distribution within the MgB2 single crystal. We discuss these results and how they may help to resolve the mechanism responsible for stabilizing the metastable VL phases. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-FG02-10ER46783.

The arguments presented in the Comment by Liebman and Huheey are shown to be incorrect. The operational equivalence of Mulliken ground-state electronegativities and Pauling electronegativities is demonstrated for neutral atoms. It is shown that ground-state electronegativities and valence-state electronegativities for both neutral atoms and ions are also operationally equivalent. A single electronegativity scale based on Mulliken ground-state electronegativities may therefore be used for neutral atoms, ions, and fractionally charged atoms, as originally implied in the paper by Lackner and Zweig.

Full Text Available The microwave spectrum of methyl formate has been observed in the 7-200 GHz region, and new 437 lines have been assigned to the first excited A torsional substate. Both excited state lines and groundstate lines reported previously were analyzed simultaneously on the basis of an internal axis method Hamiltonian. A total of 3514 lines were fitted to a 10th-order reduced Hamiltonian model involving 67 molecular parameters to a 1s standard deviation of 179 kHz.

Full Text Available The fine structure levels for negative ions (anions of nitrogen and phosphorus have been investigated using multiconfiguration Hartree-Fock method within the framework of Breit-Pauli Hamiltonian (MCHF+BP. Nitrogen and phosphorus have half-filled outer shell in groundstate 1s22s22p3 4S and 1s22s22p33s23p3 4S, respectively. It has been stated in most works that the negative ion of nitrogen is instable whereas the negative ion of phosphorus is stable. The results obtained have been compared with other works.

Within the framework of effective mass approximation, the groundstate of excitons confined in spherical core-shell quantum-dot quantum-well (QDQW) nanoparticles is solved by using the stochastic variational method, in which the finite band offset and the heavy (light) hole exciton states are considered. The calculated lse-lsh transition energies for the chosen CdS/HgS/CdS QDQW samples are in good agreement with the experimental measurements. Moreover,some previous theoretical results are improved.

Leaning upon the Fock method of the stereographic projection of the three-dimensional momentum space onto the four-dimensional unit sphere the possibility of the analytical solving of the Lippmann-Schwinger integral equation for the partial wave two-body Coulomb transition matrix at the ground bound state energy has been studied. In this case new expressions for the partial p-, d- and f-wave two-body Coulomb transition matrices have been obtained in the simple analytical form. The developed approach can also be extended to determine analytically the partial wave Coulomb transition matrices at the energies of excited bound states.

This work is devoted to the existence and multiplicity properties of the grotmd state solutions of the semilinear boundary value problem-Au=λa(x)u｜u｜q-2+b(x) u ｜u｜2*-2 in a bounded domain coupled with Dirichlet boundary condition.Here 2* is the critical Sobolev exponent,and the term groundstate refers to minimizers of the corresponding energy within the set of nontrivial positive solutions.Using the Nehari manifold method we prove that one can find an interval A such that there exist at least two positive solutions of the problem for λ ∈ A.

The groundstates of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree-Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron-hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates.

Absolute photoionization cross-section measurements are reported for Se+ in the photon energy range 18.0-31.0 eV, which spans the ionization thresholds of the 4S_{3/2} groundstate and the low-lying 2P_{3/2,1/2} and 2D_{5/2,3/2} metastable states. The measurements were performed using the Advanced Light Source synchrotron radiation facility. Strong photoexcitation-autoionization resonances due to 4p-->nd transitions are seen in the cross-section spectrum and identified with a quantum-defect analysis.

In this paper, we study four electrons confined in a parabolic quantum dot in the absence of magnetic field, by the exact diagonalization method. The ground-state electronic structures and orbital and spin angular momenta transitions as a function of the confined strength are investigated. We find that the confinement may cause accidental degeneracies between levels with different low-lying states and the inversion of the energy values. The present results are useful to understand the optical properties and internal electron-electron correlations of quantum dot materials.

Low energy spectrum of the S=1 kagom\\'e Heisenberg antiferromagnet (KHAF) is studied by means of exact diagonalization and the cluster expansion. The magnitude of the energy gap of the magnetic excitation is consistent with the recent experimental observation for \\mpynn. In contrast to the $S=1/2$ KHAF, the non-magnetic excitations have finite energy gap comparable to the magnetic excitation. As a physical picture of the groundstate, the hexagon singlet solid state is proposed and verified b...

The static and dynamic polarizabilities, and the tune-out wavelengths of the groundstate of Rb and the hyperfine groundstates of $^{87, 85}$Rb have been calculated by using relativistic configuration interaction plus core polarization(RCICP) approach. It is found that the first primary tune-out wavelengths of the $ 5s_{1/2}, F=1, 2 $ states of $ ^{87}$Rb are 790.018187(193) nm and 790.032602(193) nm severally, where the calculated result for the $ 5s_{1/2}, F=2 $ state is in good agreement with the latest high-precision measurement 790.032388(32) nm [Phys. Rev. A 92, 052501 (2015)]. Similarly, the first primary tune-out wavelengths of the $ 5s_{1/2}, F=2, 3 $ states of $^{85}$Rb are 790.023515(218) nm and 790.029918(218) nm respectively. Furthermore, the tune-out wavelengths for the different magnetic sublevels $ M_{F}$ of each hyperfine level $F$ are also determined by considering the contributions of tensor polarizabilities.

We demonstrate the stabilization of a magnetic groundstate in epitaxial NiMn2O4 (NMO) thin films not observed in their bulk counterpart. Bulk NMO exhibits a magnetic transition from a paramagnetic phase to a collinear ferrimagnetic moment configuration below 110 K and to a canted moment configuration below 70 K. By contrast, as-grown NMO films exhibit a single magnetic transition at 60 K and annealed films exhibit the magnetic behavior found in bulk. Cation inversion and epitaxial strain are ruled out as possible causes for the new magnetic groundstate in the as-grown films. However, a decrease in the octahedral Mn{sup 4+}:Mn{sup 3+} concentration is observed and likely disrupts the double exchange that produces the magnetic state at intermediate temperatures. X-ray magnetic circular dichroism and bulk magnetometry indicate a canted ferrimagnetic state in all samples at low temperature. Together these results suggest that the collinear ferrimagnetic state observed in bulk NMO at intermediate temperatures is suppressed in the as grown NMO thin films due to a decrease in octahedral Mn{sup 4+} while the canted moment ferrimagnetic ordering is preserved below 60 K.

The authors demonstrate the stabilization of a magnetic groundstate in epitaxial NiMn{sub 2}O{sub 4} (NMO) thin films not observed in their bulk counterpart. Bulk NMO exhibits a magnetic transition from a paramagnetic phase to a collinear ferrimagnetic moment configuration below 110 K and to a canted moment configuration below 70 K. By contrast, as-grown NMO films exhibit a single magnetic transition at 60 K and annealed films exhibit the magnetic behavior found in bulk. Cation inversion and epitaxial strain are ruled out as possible causes for the new magnetic groundstate in the as-grown films. However, a decrease in the octahedral Mn{sup 4+}:Mn{sup 3+} concentration is observed and likely disrupts the double exchange that produces the magnetic state at intermediate temperatures. X-ray magnetic circular dichroism and bulk magnetometry indicate a canted ferrimagnetic state in all samples at low T. Together these results suggest that the collinear ferrimagnetic state observed in bulk NMO at intermediate temperatures is suppressed in the as grown NMO thin films due to a decrease in octahedral Mn{sup 4+}, while the canted moment ferrimagnetic ordering is preserved below 60 K.

We demonstrate cooling of the rotational degree of freedom of trapped diatomic molecular ions to the rotational groundstate. The molecule of interested, AlH+, is co-trapped and sympathetically cooled with Ba+ to milliKelvin temperatures in its translational degree of freedom. The nearly diagonal Franck-Condon-Factors between the electronic X and A states of AlH+ create semi-closed cycling transitions between the vibrational groundstates of X and A states. A spectrally filtered femtosecond laser is used to optically pump the population to the two lowest rotational levels, with opposite parities, in as fast as 100 μs via driving the A-X transition. In addition, a cooling scheme relying on vibrational relaxation brings the population to the N = 0 positive-parity level in as fast as 100 ms. The population distribution among the rotational levels is detected by resonance-enhanced multiphoton dissociation (REMPD) and time-of-flight mass-spectrometry (TOFMS). Although the current two-photon state readout scheme is destructive, a scheme of single-molecule fluorescence detection is also considered.

Aims. This paper reports accurate laboratory frequencies of the rotational groundstate transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods. Spectra in the millimeter-wave band were recorded by the method of rotational state-selective attachment of He-atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH$_3$D$^+$ ($J_K = 1_0 - 0_0$), and the two hyperfine components of the groundstate transition of CF$^+$($J = 1 - 0$) were measured with a relative precision better than $10^{-7}$. Results. For both target ions the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH$_3$D$^+$ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF$^+$ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations a...

Ground-water recharge in the arid and semiarid southwestern United States results from the complex interplay of climate, geology, and vegetation across widely ranging spatial and temporal scales. Present-day recharge tends to be narrowly focused in time and space. Widespread water-table declines accompanied agricultural development during the twentieth century, demonstrating that sustainable ground-water supplies are not guaranteed when part of the extracted resource represents paleorecharge. Climatic controls on ground-water recharge range from seasonal cycles of summer monsoonal and winter frontal storms to multimillennial cycles of glacial and interglacial periods. Precipitation patterns reflect global-scale interactions among the oceans, atmosphere, and continents. Large-scale climatic influences associated with El Ni?o and Pacific Decadal Oscillations strongly, but irregularly, control weather in the study area, so that year-to-year variations in precipitation and ground-water recharge are large and difficult to predict. Proxy data indicate geologically recent periods of naturally occurring multidecadal droughts unlike any in the modern instrumental record. Any anthropogenically induced climate change will likely reduce ground-water recharge through diminished snowpack at higher elevations. Future changes in El Ni?o and monsoonal patterns, both crucial to precipitation in the study area, are highly uncertain in current models. Current land-use modifications influence ground-water recharge through vegetation, irrigation, and impermeable area. High mountain ranges bounding the study area?the San Bernadino Mountains and Sierra Nevada to the west, and the Wasatch and southern Colorado Rocky Mountains to the east?provide external geologic controls on ground-water recharge. Internal geologic controls stem from tectonic processes that led to numerous, variably connected alluvial-filled basins, exposure of extensive Paleozoic aquifers in mountainous recharge areas

Exploring inelastic and reactive collisions on the quantum level is a main goal of the developing field of ultracold chemistry. We present first experimental studies of inelastic collisions of metastable ultracold triplet molecules in the vibrational groundstate. The measurements are performed with nonpolar Rb$_2$ dimers which are prepared in precisely-defined quantum states and trapped in an array of quasi-1D potential tubes. We investigate collisions of molecules in the lowest triplet energy level where any inelastic process requires a relaxation to the singlet state. These are compared to two sets of collision experiments, carried out either with triplet molecules that have two quanta of rotational angular momentum or with vibrationally highly excited Feshbach molecules. We find no evidence for suppression of the inelastic collisions due to the necessary spin-flip, shedding light on this so far unsettled issue. For each of the molecular states studied here, we extract the decay rate constant and compare t...

... of Department of State press building passes. 9b.6 Section 9b.6 Foreign Relations DEPARTMENT OF STATE GENERAL REGULATIONS GOVERNING DEPARTMENT OF STATE PRESS BUILDING PASSES § 9b.6 Grounds for denial, revocation, or non-renewal of Department of State press building passes. In consultation with the Bureau...

Full Text Available The equation-of-motion coupled cluster (EOMCC method based on the excited state Hartree-Fock (ESHF solutions is shown to be appropriate for computing the entire groundstate potential energy curves of strongly correlated higher-order bonds. The new approach is best illustrated for the homolytic dissociation of higher-order bonds in molecules. The required multireference character of the true groundstate wavefunction is introduced through the linear excitation operator of the EOMCC method. Even at the singles and doubles level of cluster excitation truncation, the nonparallelity error of the groundstate potential energy curve from the ESHF based EOMCC method is small.

The far infrared and infrared spectra of formamide (HCONH 2) have been recorded at high resolution (0.00125 cm -1) in the region of 90-1060 cm -1. Over 20,000 transitions from the out-of-plane NH 2 wagging motion ( n12 = 1 ← 0 fundamental, n12 = 2 ← 0 overtone, n12 = 2 ← 1 difference bands), torsion ( n11 = 1 ← 0 bands), and out-of-phase NCO/NH 2 bend ( n9 = 1 ← 0 bands) have been assigned. Molecular parameters have been obtained for the groundstate and the unperturbed n12 = 1 state. The least-squares fit calculations were completed with the microwave data available in the literature. The complicated resonance system between the n12 = 2, n11 = 1, and n9 = 1 states has been investigated carefully. Thus, we have been able to verify almost all resonances (avoided crossing) existing in the region J, K investigated. In the coupled Hamiltonian used for the fit, all Watson's reduced parameters, including the octic ones and 16 Coriolis coupling parameters were taken into account. The rms deviation obtained from the fit was 0.000247 cm -1.

In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the groundstates of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the groundstate by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the groundstate in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising

The semi-stable HC{sub 4}Cl molecule has been detected in the pyrolysis products of propyne and carbon tetrachloride mixtures. The rotational spectrum of the most abundant isotopologue HC{sub 4}{sup 35}Cl has been investigated in the millimetre- and sub-millimetre-wave regions for the ground and 12 vibrationally excited states which approximately lie below 630 cm{sup -1}, namely ({nu}{sub 5}{nu}{sub 6}{nu}{sub 7}{nu}{sub 8}{nu}{sub 9})=(10000), (01000), (00100), (00010), (00001), (00020), (00002), (00003), (00004), (00101), (00011) and (00012). Transitions up to J=151 ground state, allowing for a precise evaluation of the quartic and sextic centrifugal distortion constants D and H. The l-type resonances between the different sublevels of the bending states and the anharmonic resonance which couples the states {nu}{sub 5}=1, {nu}{sub 8}=2 and {nu}{sub 9}=4 have been taken into account in the analysis of the spectra, which yielded precise determinations of the x{sub L(99)}, x{sub L(88)}, x{sub L(89)} and x{sub L(79)} anharmonicity constants and of the {phi}{sub 588} normal coordinate cubic force constant. Extensive measurements have also been performed for the HC{sub 4}{sup 37}Cl isotopologue.

Ultracold atom-ion mixtures are gaining increasing interest due to their potential applications in ultracold and state-controlled chemistry, quantum computing, and many-body physics. Here, we studied the dynamics of a single ground-state cooled ion during few, to many, Langevin (spiraling) collisions with ultracold atoms. We measured the ion's energy distribution and observed a clear deviation from the Maxwell-Boltzmann distribution, characterized by an exponential tail, to a power-law distribution best described by a Tsallis function. Unlike previous experiments, the energy scale of atom-ion interactions is not determined by either the atomic cloud temperature or the ion's trap residual excess-micromotion energy. Instead, it is determined by the force the atom exerts on the ion during a collision which is then amplified by the trap dynamics. This effect is intrinsic to ion Paul traps and sets the lower bound of atom-ion steady-state interaction energy in these systems. Despite the fact that our system is eventually driven out of the ultracold regime, we are capable of studying quantum effects by limiting the interaction to the first collision when the ion is initialized in the groundstate of the trap.

The dipole moments of the ground and lowest electronically excited singlet state of 5-methoxyindole have been determined by means of optical Stark spectroscopy in a molecular beam. The resulting spectra arise from a superposition of different field configurations, one with the static electric field almost parallel to the polarization of the exciting laser radiation, the other nearly perpendicular. Each field configuration leads to different intensities in the rovibronic spectrum. With an automated evolutionary algorithm approach, the spectra can be fit and the ratio of both field configurations can be determined. A simultaneous fit of two spectra with both field configurations improved the precision of the dipole moment determination by a factor of two. We find a reduction of the absolute dipole moment from 1.59(3) D to 1.14(6) D upon electronic excitation to the lowest electronically excited singlet state. At the same time, the dipole moment orientation rotates by 54(∘) showing the importance of the determination of the dipole moment components. The dipole moment in the electronic groundstate can approximately be obtained from a vector addition of the indole and the methoxy group dipole moments. However, in the electronically excited state, vector addition completely fails to describe the observed dipole moment. Several reasons for this behavior are discussed.

Repeat measurements of absolute gravity have been made since 1998 to estimate changes in ground-water mass as part of ground-water budget estimates in arid and semiarid regions of the Southwestern United States. The absolute acceleration of gravity is measured twice each year at 16 stations to an accuracy of about plus or minus 2 microGal, or about 5 cm of water. Observations are normally done for the purpose of providing gravity control for relative gravity surveys of networks of stations across wider areas. Other data incorporated into the ground-water budget estimates include precipitation, water levels, moisture content in the unsaturated zone, surface water runoff, and ellipsoid heights using the Global Positioning System (GPS). Gravity and water-level changes are correlated for stations measured in the Basin and Range Physiographic Province near Tucson, Phoenix, Casa Grande, and Sierra Vista, Arizona. Decreasing gravity and water levels in the Tucson area since the summer of 1998 are likely related to predominant drought conditions and decreases in ground-water storage following above average winter precipitation and recharge during the El Nino of 1998. Increases in gravity at stations in the upper and middle Verde Valley Watershed in central Arizona since the fall of 2000 do not correlate well with declining streamflows and water levels and may be caused by temporary increases in soil moisture following wet winters. There have been no significant observed gravity changes at two stations in the El Paso, Texas, area since the initial observations during the summer of 2003, even though ground-water pumping in the area has been heavy.

Full Text Available Aim: The present study was conducted to determine the presence and prevalence of Campylobacter species in ground water in Sokoto, Sokoto State. Materials and Methods: The prevalence of Campylobacter species was determined by collecting a total of 74 water samples from wells in Sokoto over a period of four months from May to August 2011 and analyzed using cultural isolation techniques and biochemical characterization. Results: Totally 39 (52.70% water samples were Campylobacter positive. The species identified were Campylobacter jejuni 23 (58.97%, Campylobacter coli 11 (28.21% and Campylobacter hyointestinalis 5 (12.82%. Conclusion: Based on this study, the isolation of Campylobacter species from ground water (wells in this study is of serious public health importance as untreated water has been implicated as the cause of sporadic infections and outbreaks of Campylobacteriosis worldwide. [Vet World 2013; 6(6.000: 285-287

As part of a search for enhanced superconductivity, we explore theoretically the ground-state structures and properties of some hydrides of niobium over a range of pressures and particularly those with significant hydrogen content. A primary motivation originates with the observation that under normal conditions niobium is the element with the highest superconducting transition temperature (Tc), and moreover some of its compounds are metals again with very high Tc's. Accordingly, combinations of niobium with hydrogen, with its high dynamic energy scale, are also of considerable interest. This is reinforced further by the suggestion that close to its insulator-metal transition, hydrogen may be induced to enter the metallic state somewhat prematurely by the addition of a relatively small concentration of a suitable transition metal. Here, the methods used correctly reproduce some ground-state structures of niobium hydrides at even higher concentrations of niobium. Interestingly, the particular stoichiometries represented by NbH4 and NbH6 are stabilized at fairly low pressures when proton zero-point energies are included. While no paired H2 units are found in any of the hydrides we have studied up to 400 GPa, we do find complex and interesting networks of hydrogens around the niobiums in high-pressure NbH6. The Nb-Nb separations in NbHn are consistently larger than those found in Nb metal at the respective pressures. The structures found in the groundstates of the high hydrides, many of them metallic, suggest that the coordination number of hydrogens around each niobium atom grows approximately as 4n in NbHn (n = 1-4), and is as high as 20 in NbH6. NbH4 is found to be a plausible candidate to become a superconductor at high pressure, with an estimated Tc ˜ 38 K at 300 GPa.

We study an exactly solvable model of D(D{sub 3}) non-Abelian anyons on a one-dimensional lattice with a free coupling parameter in the Hamiltonian. For certain values of the coupling parameter level crossings occur, which divide the ground-state phase diagram into four regions. We obtain explicit expressions for the ground-state energy in each phase, for both closed and open chain boundary conditions. For the closed chain case we show that chiral phases occur which are characterised by non-zero ground-state momentum.

We study theoretically the groundstate energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit (SO) coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the groundstate energy of the polaron. The electron arealdensity and vector dependence of the ratio of the SO interaction to the total groundstate energy or other energy composition are obvious. One can see that even without any external magnetic field, the groundstate energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron's,the spin-splitting states of the polaron are more stable than electron's.

Time delays of electrons emitted from an isotropic initial state and leaving behind an isotropic ion are assumed to be angle-independent. Using an interferometric method involving XUV attosecond pulse trains and an IR probe field in combination with a detection scheme, which allows for full 3D momentum resolution, we show that time delays between electrons liberated from the $1s^{2}$ spherically symmetric groundstate of He depend on the emission direction of the electrons with respect to the linear polarization axis of the ionizing XUV light. Such time delays can exhibit values as large as 60 attoseconds. With the help of refined theoretical models we can attribute the observed anisotropy to the interplay between different final quantum states, which arise naturally when two photons are involved in the photoionization process. Since most measurement techniques tracing attosecond electron dynamics have involved at least two photons so far, this is a general, significant, and initially unexpected effect that m...

While solid-state devices offer naturally reliable hardware for modern classical computers, thus far quantum information processors resemble vacuum tube computers in being neither reliable nor scalable. Strongly correlated many body states stabilized in topologically ordered matter offer the possibility of naturally fault tolerant computing, but are both challenging to engineer and coherently control and cannot be easily adapted to different physical platforms. We propose an architecture which achieves some of the robustness properties of topological models but with a drastically simpler construction. Quantum information is stored in the degenerate groundstates of spin-1 chains exhibiting symmetry-protected topological order (SPTO), while quantum gates are performed by adiabatic non-Abelian holonomies using only single-site fields and nearest-neighbor couplings. Gate operations respect the SPTO symmetry, inheriting some protection from noise and disorder from the SPTO robustness to local perturbation. A pote...

We report low-temperature specific heat and positive muon spin relaxation/rotation (μSR) measurements on both polycrystalline and single-crystal samples of the pyrochlore magnet Yb2Ti2O7. This material is believed to possess a spin Hamiltonian able to support a quantum spin ice (QSI) groundstate. Yb2Ti2O7 displays sample variation in its low-temperature heat capacity and, while our two samples exhibit extremes of this variation, our μSR measurements indicate a similar disordered low-temperature state down to 16 mK in both. We report little temperature dependence to the muon spin relaxation and no evidence for ferromagnetic order, in contrast to reports by Chang [Nat. Comm.2041-172310.1038/ncomms1989 3, 992 (2012)] and Yasui [J. Phys. Soc. Japan. 72, 11 (2003)]. Transverse field (TF) μSR measurements show changes in the temperature dependence of the muon Knight shift that coincide with heat capacity anomalies, which, incidentally, prove that the implanted muons are not diffusing in Yb2Ti2O7. From these results, we are led to propose that Yb2Ti2O7 enters an unconventional groundstate below Tc˜265 mK. As found for all the current leading experimental candidates for a quantum spin liquid state, the precise nature of the state below Tc in Yb2Ti2O7 remains unknown and, at this time, defined by what is not as opposed to what it is: lacking simple periodic long-range order or a frozen spin glass state.

The equilibrium geometry, harmonic frequency and bond dissociation energy of lanthanum monofluoride have been calculated using Density-Functional Theory (DFT), post-HF methods MP2 and CCSD(T) with the energyconsistent relativistic effective core potentials. The possible electronic state and reasonable dissociation limit of the groundstate of LaF are determined based on atomic and molecular reaction statics. Potential energy curve scans for the groundstate X 1∑+ have been performed at B3LYP and CCSD(T) levels, due to their better results of harmonic frequency and bond dissociation energy. We find that the potential energy calculated with CCSD(T) is about 0.6 eV larger than the bond dissociation energy, when the internuclear distance is as large as 0.8 nm. The problem that single-reference ab initio methods do not meet dissociation limit during calculations of lanthanide heavy-metal elements is analyzed. We propose the calculation scheme to derive the analytical Murrell-Sorbie potential energy function. Vibrotational spectroscopic constants Be, ωe, ωeχe, αe, βe, De and He obtained by the standard Dunham treatment coincide well with the results of rotational analyses on spectroscopic experiments.

The effects of {alpha}-, {beta}-, {gamma}-, and 2,6-di-O-methyl-{beta}-cyclodextrins (CDs) on the ground- and excited-state properties of 2-(2`-hydroxyphenyl)benzoxazole, 2-(2`-hydroxyphenyl)benzothiazole, and 2-(2`-hydroxyphenyl)benzimidazole in aqueous media are investigated. Steady-state fluorescence measurements are used to characterize the interaction of CDs with these azoles. Absorbance measurements indicate increased solubility of the azoles in aqueous solutions of CDs. Measurements of acidity constants (pK{sub a}) and data from induced circular dichroism indicate increased ground- and excited-state acidities of the phenolic protons of the molecules in the presence of CDs and axial orientation of the molecules within the CD cavity, respectively. The data further suggest a planar structure for HBO and a twisted confirmation for both HBT and HBI. The association constants of the inclusion complexes have also been estimated. These studies are further supplemented by comparative spectroscopic studies of 2-(2`-methoxyphenyl)benzothiazole in aqueous solutions of CDs. On the basis of the spectral data acquired, it is believed that the HBA molecules exist as zwitterionic tautomers in the presence of CDs. 35 refs., 6 figs., 2 tabs.

The correlations between global description of the groundstate properties (binding energies, charge radii) and nuclear matter properties of the state-of-the-art covariant energy density functionals have been studied. It was concluded that the strict enforcement of the constraints on the nuclear matter properties (NMP) defined in Ref.\\ \\cite{RMF-nm} will not necessary lead to the functionals with good description of the binding energies and other ground and excited state properties. In addition, it will not substantially reduce the uncertainties in the predictions of the binding energies in neutron-rich systems. It turns out that the functionals, which come close to satisfying these NMP constraints, have some problems in the description of existing data. On the other hand, these problems are either absent or much smaller in the functionals which are carefully fitted to finite nuclei but which violate some NMP constraints. This is a consequence of the fact that the properties of finite nuclei are defined not o...

Due to the crucial role played by electron correlation, the accurate determination of groundstate geometries of π-conjugated molecules is still a challenge for many quantum chemistry methods. Because of the high parallelism of the algorithms and their explicit treatment of electron correlation effects, Quantum Monte Carlo calculations can offer an accurate and reliable description of the electronic states and of the geometries of such systems, competing with traditional quantum chemistry approaches. Here, we report the structural properties of polyacetylene chains H-(C₂H₂)(N)-H up to N = 12 acetylene units, by means of Variational Monte Carlo (VMC) calculations based on the multi-determinant Jastrow Antisymmetrized Geminal Power (JAGP) wave function. This compact ansatz can provide for such systems an accurate description of the dynamical electronic correlation as recently detailed for the 1,3-butadiene molecule [J. Chem. Theory Comput. 2015 11 (2), 508-517]. The calculated Bond Length Alternation (BLA), namely the difference between the single and double carbon bonds, extrapolates, for N → ∞, to a value of 0.0910(7) Å, compatible with the experimental data. An accurate analysis was able to distinguish between the influence of the multi-determinantal AGP expansion and of the Jastrow factor on the geometrical properties of the fragments. Our size-extensive and self-interaction-free results provide new and accurate ab initio references for the structures of the groundstate of polyenes.

The groundstate of a two-level system (associated with probabilities p and 1 -p , respectively) defined by a general Hamiltonian H ̂=Ĥ0+λ V ̂ is studied. The simple case characterized by λ =0 , whose Hamiltonian Ĥ0 is represented by a diagonal matrix, is well established and solvable within Boltzmann-Gibbs statistical mechanics; in particular, it follows the third law of thermodynamics, presenting zero entropy (SBG=0 ) at zero temperature (T =0 ). Herein it is shown that the introduction of a perturbation λ V ̂ (λ >0 ) in the Hamiltonian may lead to a nontrivial groundstate, characterized by an entropy S [p ] (with S [p ] ≠SBG[p ] ), if the Hermitian operator V ̂ is represented by a 2 ×2 matrix, defined by nonzero off-diagonal elements V12=V21=-z , where z is a real positive number. Hence, this new term in the Hamiltonian, presenting V12≠0 , may produce physically significant changes in the groundstate, and especially, it allows for the introduction of an effective temperature θ (θ ∝λ z ), which is shown to be a parameter conjugated to the entropy S . Based on this, one introduces an infinitesimal heatlike quantity, δ Q =θ d S , leading to a consistent thermodynamic framework, and by proposing an infinitesimal form for the first law, a Carnot cycle and thermodynamic potentials are obtained. All results found are very similar to those of usual thermodynamics, through the identification T ↔θ , and particularly the form for the efficiency of the proposed Carnot Cycle. Moreover, S also follows a behavior typical of a third law, i.e., S →0 , when θ →0 .

The groundstates of the ultracold spin-1 atoms trapped in a deep one-dimensional double-well optical superlattice in a weak magnetic field are obtained.It is shown that the ground-state diagrams of the reduced doublewell model are remarkably different for the antiferromagnetic and ferromagnetic condensates.The transition between the singlet state and nematic state is observed for the antiferromagnetic interaction atoms,which can be realized by modulating the tunneling parameter or the quadratic Zeeman energy.An experiment to distinguish the different spin states is suggested.

Cs atoms were optically pumped with a Ti:sapphire laser in a magnetic field of 1.516 T. Steady absorption spectra and populations of Zeeman sublevels of the groundstate of Cs in N2 gas at various pressures (5, 40, and 80 Torr)were obtained. The results show that in a high magnetic field, the combined electron-nuclear spin transition(flip-flop transition), which is mainly induced by the collision modification δa( J.I)of hyperfine interaction, is an important relaxation mechanism at high buffer-gas pressures.

The energy levels of the groundstate bands of even-even plutonium-isotopes are studied according to the variable moment of inertia (VMI), variable moment of inertia nuclear softness (VMINS) and nuclear softness (NS) models. In general, the NS3 model leads to more reasonable results than the others. The backbending phenomena in these were described and discussed. The calculations of the transition probabilities B(E2) show that the effect of addition of each neutron pair on the deformation parameter (BETA) is very small. Furthermore, the proton and neutron effective charges are found to be e sub = 0.48 eb and e-v =0.33 eb.

We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated groundstate structure with a = 4.93 A, B sub 0 = 157 GPa. The experimental lattice constant is a = 4.877 A. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (approx 138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.

We report continuous direct photoassociative formation of ultracold KRb molecules in the lowest vibrational levels $(v"=0 -10)$ of the electronic groundstate $(X ^1\\Sigma^+)$, starting from $^{39}$K and $^{85}$Rb atoms in a magneto-optical trap. The process exploits a newfound resonant coupling between the $2(1), v'=165$ and $4(1), v'=61$ levels, which exhibit an almost equal admixture of the uncoupled eigenstates. The production rate of the $X^1\\Sigma^+$ ($v"$=0) level is estimated to be $5\\times10^3$ molecules/sec.

Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical groundstate with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.

We establish a general framework for the analysis of boundary value problems at zero energy of matrix models on compact regions. This allows us to prove existence and uniqueness of groundstate wavefunctions for the mass operator of the D=11 regularized supermembrane theory (and therefore the N=16 supersymmetric matrix model) on a ball of finite radius. Our results rely on the structure of the associated Dirichlet form and a factorization in terms of the supersymmetric charges. They also rely on the polynomial structure of the potential and various other supersymmetric properties of the system.

Full Text Available In this article, we study the Schrodinger-Poisson system $$\\displaylines{ -\\Delta u+u-\\lambda K(x\\phi(xu=a(x|u|^{p-1}u, \\quad x\\in\\mathbb{R}^3, \\cr -\\Delta\\phi=K(xu^{2},\\quad x\\in\\mathbb{R}^3, }$$ with $p\\in(1,5$. Assume that $a:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ and $K:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ are nonnegative functions and satisfy suitable assumptions, but not requiring any symmetry property on them, we prove the existence of a positive groundstate solution resolved by the variational methods.

Using the multiconfiguration Hartree–Fock approximation within the framework of the Breit–Pauli Hamiltonian (MCHF+BP) and the relativistic Hartree–Fock (HFR) approximation, we have calculated the forbidden transition (1 and 2) parameters such as transition energies, logarithmic weighted oscillator strengths and transition probabilities between the fine-structure levels in the ground-state configuration of 3d5 4s2 for atomic manganese (Mn I, Z =25). A discussion of these calculations for manganese using MCHF+BP and HFR methods is given here.

We provide the definition of the complete set of light-cone distribution amplitudes (LCDAs) for the groundstate heavy bottom baryons with the spin-parities J{sup P}=1/2{sup +} and J{sup P}=3/2{sup +} in the heavy quark limit. We present the renormalization effects on the twist-2 light-cone distribution amplitudes and use the QCD sum rules to compute the moments of twist-2, twist-3, and twist-4 LCDAs. Simple models for the heavy baryon distribution amplitudes are analyzed with account of their scale dependence.

Photonic quantum simulators are promising candidates for providing insight into other small- to medium-sized quantum systems. Recent experiments have shown that photonic quantum systems have the advantage to exploit quantum interference for the quantum simulation of the groundstate of Heisenberg spin systems. Here we experimentally characterize this quantum interference at a tuneable beam splitter and further investigate the measurement-induced interactions of a simulated four-spin system by comparing the entanglement dynamics using pairwise concurrence. We also study theoretically a four-site square lattice with next-nearest neighbor interactions and a six-site checkerboard lattice, which might be in reach of current technology.

We use the Argonne-v18 potential together with a phenomenological three-nucleon interaction to do the calculation of the mean-field single particle wave functions and the correlation operator describing the groundstate of the ^16O nucleus. Our correlation operator includes the contributions from up to 4p4h terms. We present a breakdown of the contributions to the binding from the two- and the three-body interactions. The one- and the two-body densities for ^16O are presented. Effects of the center-of-mass correction on the charge density and form factor are also discussed.

Full Text Available In this article we study the existence and nonexistence of groundstates of the Schrodinger-Poisson system $$\\displaylines{ -\\Delta u+V(xu+K(x\\phi u=Q(xu^3,\\quad x\\in \\mathbb{R}^3,\\cr -\\Delta\\phi=K(xu^2, \\quad x\\in \\mathbb{R}^3, }$$ where V, K, and Q are asymptotically periodic in the variable x. The proof is based on the the method of Nehari manifold and concentration compactness principle. In particular, we develop the method of Nehari manifold for Schrodinger-Poisson systems with three times growth.

The development of radically new technological and economically efficient methods for obtaining chemical products and for producing new materials with specific properties requires the study of physical and chemical processes proceeding at temperature of 10(exp 3) to 10(exp 4) K, temperature range of low temperature plasma. In our paper, by means of Wigner matrix of quantum statistical theory, a formula is derived for the energy of quantum coherent oscillation of electron groundstate in laser plasma at low temperature. The collective behavior would be important in ion and ion-molecule reactions.

We prove uniqueness of groundstate solutions Q = Q(|x|) ≥ 0 of the non-linear equation (−Δ)sQ+Q−Qα+1=0inR,where 0 ... recently raised by Kenig–Martel–Robbiano and we generalize (by completely different techniques) the specific uniqueness result obtained by Amick and Toland for s=12 and α = 1 in [5] for the Benjamin–Ono equation. As a technical key result in this paper, we show that the associated linearized operator L...... Benjamin–Ono (BO) and Benjamin–Bona–Mahony (BBM) water wave equations....

The ASACUSA (Atomic Spectroscopy And Collisions Using Slow Antiprotons) collaboration at the Antiproton Decelerator at CERN aims to measure the groundstate hyperfine structure of antihydrogen. A Rabi-like spectrometer line has been built for this purpose. A detector for counting antihydrogen is located at the end of the beam line. This contribution will focus on the tracking detector, whose challenging task it is to discriminate between background events and antiproton annihilations originating from antihydrogen atoms which are produced only in small amounts.

The cochlea provides a biological information-processing paradigm that we are only beginning to understand in its full complexity. Our work reveals an interacting network of strongly nonlinear dynamical nodes, on which even a simple sound input triggers subnetworks of activated elements that follow power-law size statistics ("avalanches"). From dynamical systems theory, power-law size distributions relate to a fundamental groundstate of biological information processing. Learning destroys these power laws. These results strongly modify the models of mammalian sound processing and provide a novel methodological perspective for understanding how the brain processes information.

The groundstate properties of La isotopes are investigated with the reflection asymmetric relativistic mean field(RAS-RMF) model.The calculation results of binding energies and the quadrupole moments are in good agreements with the experiment.The calculation results indicate the change of the quadrupole deformation with the nuclear mass number.The "kink" on the isotope shifts is observed at A = 139 where the neutron number is the magic number N = 82.It is also found that the octupole deformations may exist in the La isotopes with mass number A ～ 145-155.

The groundstate properties of La isotopes are investigated with the reflection asymmetric relativistic mean field (RAS-RMF) model.The calculation results of binding energies and the quadrupole moments are in good agreements with the experiment.The calculation results indicate the change of the quadrupole deformation with the nuclear mass number.The "kink" on the isotope shifts is observed at A=139 where the neutron number is the magic number N=82.It is also found that the octupole deformations may exist in the La isotopes with mass number A～ 145-155.

For Bose-Einstein condensation of neutral atoms in anisotropic traps at zero temperature, we present simple analytical methods for computing the properties of groundstate and single vortex of Bose-Einstein condensates,and compare those results to extensive numerical simulations. The critical angular velocity for production of vortices is calculated for both positive and negative scattering lengths a, and find an analytical expression for the large-N limit of the vortex critical angular velocity for a ＞ 0, and the critical number for condensate population approaches the point of collapse for a ＜ 0, by using approximate variational method.

We consider the CJT effective action at finite temperature for a noncommutative real scalar field theory, with noncommutativity among space and time variables. We study the solutions of a stripe type nonuniform background, which depends on space and time. The analysis in the first approximation shows that such solutions appear in the planar limit, but also under normal anisotropic noncommutativity. Further we show that the transition from the uniform ordered phase to the non uniform one is first order and that the critical temperature depends on the nonuniformity of the groundstate.

The transverse spin-2 Ising ferromagnetic model with a longitudinal crystal-field is studied within the mean-field theory based on Bogoliubov inequality for the Gibbs free energy. The ground-state phase diagram and the tricritical point are obtained in the transverse field Ω/z J-longitudinal crystal D/zJ field plane. We find that there are the first order-order phase transitions in a very smallrange of D/zJ besides the usual first order-disorder phase transitions and the second order-disorder phase transitions.

A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for groundstate dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.

We establish a general framework for the analysis of boundary value problems of matrix models at zero energy on compact regions. We derive existence and uniqueness of groundstate wavefunctions for the mass operator of the D = 11 regularized supermembrane theory, that is the N = 16 supersymmetric SU (N) matrix model, on balls of finite radius. Our results rely on the structure of the associated Dirichlet form and a factorization in terms of the supersymmetric charges. They also rely on the polynomial structure of the potential and various other supersymmetric properties of the system.

The boundary contours were investigated for first 54 ground-state atoms of the periodic table when they are in uniform electric fields of strengths 106, 107 and 108 V/m. The atomic characteristic boundary model in combination with an ab-initio method was employed. Some regularities of the deformation of atoms, ΔR, in above electric fields are revealed. Furthermore, atomic polarisabilities of the first 54 elements of the periodic table are shown to correlate strongly with the mean variation rate of atomic radial size divided by the strength of the electric field F, ?, which provides a predictive method of calculating atomic polarisabilities of 54 atoms.

Pesticide data for ground water sampled across the United States between 1993-1995 and 2001-2003 by the U.S. Geological Survey National Water-Quality Assessment Program were evaluated for trends in detection frequency and concentration. The data analysis evaluated samples collected from a total of 362 wells located in 12 local well networks characterizing shallow ground water in agricultural areas and six local well networks characterizing the drinking water resource in areas of variable land use. Each well network was sampled once during 1993-1995 and once during 2001-2003. The networks provide an overview of conditions across a wide range of hydrogeologic settings and in major agricultural areas that vary in dominant crop type and pesticide use. Of about 80 pesticide compounds analyzed, only six compounds were detected in ground water from at least 10 wells during both sampling events. These compounds were the triazine herbicides atrazine, simazine, and prometon; the acetanilide herbicide metolachlor; the urea herbicide tebuthiuron; and an atrazine degradate, deethylatrazine (DEA). Observed concentrations of these compounds generally were Society of Agronomy, Crop Science Society of America, and Soil Science Society of America. All rights reserved.

To realize practical wide-area quantum communication, a satellite-to-ground network with partially entangled states is developed in this paper. For efficiency and security reasons, the existing method of quantum communication in distributed wireless quantum networks with partially entangled states cannot be applied directly to the proposed quantum network. Based on this point, an efficient and secure quantum communication scheme with partially entangled states is presented. In our scheme, the source node performs teleportation only after an end-to-end entangled state has been established by entanglement swapping with partially entangled states. Thus, the security of quantum communication is guaranteed. The destination node recovers the transmitted quantum bit with the help of an auxiliary quantum bit and specially defined unitary matrices. Detailed calculations and simulation analyses show that the probability of successfully transferring a quantum bit in the presented scheme is high. In addition, the auxiliary quantum bit provides a heralded mechanism for successful communication. Based on the critical components that are presented in this article an efficient, secure, and practical wide-area quantum communication can be achieved. Project supported by the National Natural Science Foundation of China (Grant Nos. 61072067 and 61372076), the 111 Project (Grant No. B08038), the Fund from the State Key Laboratory of Integrated Services Networks (Grant No. ISN 1001004), and the Fundamental Research Funds for the Central Universities (Grant Nos. K5051301059 and K5051201021).

Full Text Available The article improves the theoretical and mathematical mechanism in order to put in order institutional grounds of state regulation of interrelations that appear between subjects of the energy market in the process of electric energy trade. The article establishes structural and logical links between institutional factors of economic development and those functions of the state, which the state regulation of interrelations of subjects of the electric energy market is based upon. Based on the evolution approach the article analyses institutional instruments of state regulation of interrelation of subjects of the electric energy market, which takes into account specific features of its operation, specific conditions of development and creates a scientific and methodical basis for formation of concepts, strategies and programmes of development of the market of electric energy at the state level. The article considers and offers ways of improvement of the regulatory and legal provision of the process of state regulation of inter-subject relations of participants of the electric energy market with the aim of increase of scientific justification of draft laws and taking into consideration urgent problems when improving and developing regulatory and legal acts.

We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence...

We discuss the predictions of the large scale calculations using the realistic realisation of the phenomenological nuclear mean-field theory. Calculations indicate that certain Zirconium nuclei are tetrahedral-symmetric in their ground-states. After a short overview of the research of the nuclear tetrahedral symmetry in the past we analyse the predictive capacities of the method and focus on the $^{96}$Zr nucleus expected to be tetrahedral in its ground-state.

A 2-coupled nonlinear Schr(o)dinger equations with bounded varying potentials and strongly attractive interactions is considered.When the attractive interaction is strong enough,the existence of a groundstate for sufficiently small Planck constant is proved.As the Planck constant approaches zero,it is proved that one of the components concentrates at a minimum point of the groundstate energy function which is defined in Section 4.

In recent work, we demonstrated that the S* signal of β-carotene observed in transient pump-supercontinuum probe absorption experiments agrees well with the independently measured steady-state difference absorption spectrum of vibrationally hot groundstate molecules S0* in solution, recorded at elevated temperatures (Oum et al., Phys. Chem. Chem. Phys., 2010, 12, 8832). Here, we extend our support for this "vibrationally hot groundstate model" of S* by experiments for the three terminally aldehyde-substituted carotenes β-apo-12'-carotenal, β-apo-4'-carotenal and 3',4'-didehydro-β,ψ-caroten-16'-al ("torularhodinaldehyde") which were investigated by ultrafast pump-supercontinuum probe spectroscopy in the range 350-770 nm. The apocarotenals feature an increasing conjugation length, resulting in a systematically shorter S1 lifetime of 192, 4.9 and 1.2 ps, respectively, in the solvent n-hexane. Consequently, for torularhodinaldehyde a large population of highly vibrationally excited molecules in the ground electronic state is quickly generated by internal conversion (IC) from S1 already within the first picosecond of relaxation. As a result, a clear S* signal is visible which exhibits the same spectral characteristics as in the aforementioned study of β-carotene: a pronounced S0 → S2 red-edge absorption and a "finger-type" structure in the S0 → S2 bleach region. The cooling process is described in a simplified way by assuming an initially formed vibrationally very hot species S0** which subsequently decays with a time constant of 3.4 ps to form a still hot S0* species which relaxes with a time constant of 10.5 ps to form S0 molecules at 298 K. β-Apo-4'-carotenal behaves in a quite similar way. Here, a single vibrationally hot S0* species is sufficient in the kinetic modeling procedure. S0* relaxes with a time constant of 12.1 ps to form cold S0. Finally, no S0* features are visible for β-apo-12'-carotenal. In that case, the S1 → S0 IC process is expected

Logistic regression was used to relate anthropogenic (manmade) and natural variables to the occurrence of elevated nitrate concentrations in ground water in Washington State. Variables that were analyzed included well depth, ground-water recharge rate, precipitation, population density, fertilizer application amounts, soil characteristics, hydrogeomorphic regions, and land-use types. Two models were developed: one with and one without the hydrogeomorphic regions variable. The variables in both models that best explained the occurrence of elevated nitrate concentrations (defined as concentrations of nitrite plus nitrate as nitrogen greater than 2 milligrams per liter) were the percentage of agricultural land use in a 4-kilometer radius of a well, population density, precipitation, soil drainage class, and well depth. Based on the relations between these variables and measured nitrate concentrations, logistic regression models were developed to estimate the probability of nitrate concentrations in ground water exceeding 2 milligrams per liter. Maps of Washington State were produced that illustrate these estimated probabilities for wells drilled to 145 feet below land surface (median well depth) and the estimated depth to which wells would need to be drilled to have a 90-percent probability of drawing water with a nitrate concentration less than 2 milligrams per liter. Maps showing the estimated probability of elevated nitrate concentrations indicated that the agricultural regions are most at risk followed by urban areas. The estimated depths to which wells would need to be drilled to have a 90-percent probability of obtaining water with nitrate concentrations less than 2 milligrams per liter exceeded 1,000 feet in the agricultural regions; whereas, wells in urban areas generally would need to be drilled to depths in excess of 400 feet.

ConspectusResearchers have studied polycyclic aromatic hydrocarbons (PAHs) for more than 100 years, and most PAHs in the neutral state reported so far have a closed-shell electronic configuration in the groundstate. However, recent studies have revealed that specific types of polycyclic hydrocarbons (PHs) could have a singlet biradical groundstate and exhibit unique electronic, optical, and magnetic activities. With the appropriate stabilization, these new compounds could prove useful as molecular materials for organic electronics, nonlinear optics, organic spintronics, organic photovoltaics, and energy storage devices. However, before researchers can use these materials to design new devices, they need better methods to synthesize these molecules and a better understanding of the fundamental relationship between the structure and biradical character of these compounds and their physical properties. Their biradical character makes these compounds difficult to synthesize. These compounds are also challenging to physically characterize and require the use of various experimental techniques and theoretic methods to comprehensively describe their unique properties.In this Account, we will discuss the chemistry and physics of three types of PHs with a significant singlet biradical character, primarily developed in our group. These structures are zethrenes, Z-shaped quinoidal hydrocarbons; hydrocarbons that include a proaromatic extended p-quinodimethane unit; and periacenes, acenes fused in a peri-Arrangement. We used a variety of synthetic methods to prepare these compounds and stabilized them using both thermodynamic and kinetic approaches. We probed their ground-state structures by electronic absorption, NMR, ESR, SQUID, Raman spectroscopy, and X-ray crystallography and also performed density functional theory calculations. We investigated the physical properties of these PHs using various experimental methods such as one-photon absorption, two-photon absorption

Low lying states of a vertically coupled three-layer quantum-dot system are studied. Each layer contains oneelectron, and the tunnelling of electrons between layers is neglected. Effects of the interlayer separation d and theexternal magnetic field B are evaluated by numerical calculations. In the strong coupling case (i.e. d is small),as in a single dot, transitions of the angular momentum L of the true groundstates occur when B increases,whereas in the weak coupling case the transition does not occur and L remains zero. Furthermore, it is foundthat the variation of d may also induce the L transition. As a result, a phase diagram of L of the true groundstate is given in the d - B plane.

For the formamide, acetamide, N-methylformamide and N-methylacetamide molecules in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states equilibrium geometry parameters, harmonic vibrational frequencies, barriers to conformational transitions and conformer energy differences were estimated by means of MP2, CCSD(T), CASSCF, CASPT2 and MRCI ab initio methods. One-, two- and three-dimensional potential energy surface (PES) sections corresponding to different large amplitude motions (LAM) were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1,T1). For these molecules, in each excited electronic state six minima were found on 2D PES sections. Using PES sections, different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were determined.

Full Text Available Naive mouse embryonic stem cells (ESCs can develop multiple fates, but the cellular and molecular processes that enable lineage competence are poorly characterized. Here, we investigated progression from the ESC groundstate in defined culture. We utilized downregulation of Rex1::GFPd2 to track the loss of ESC identity. We found that cells that have newly downregulated this reporter have acquired capacity for germline induction. They can also be efficiently specified for different somatic lineages, responding more rapidly than naive cells to inductive cues. Inhibition of autocrine NODAL signaling did not alter kinetics of exit from the ESC state but compromised both germline and somatic lineage specification. Transient inhibition prior to loss of ESC identity was sufficient for this effect. Genetic ablation of Nodal reduced viability during early differentiation, consistent with defective lineage specification. These results suggest that NODAL promotes acquisition of multi-lineage competence in cells departing naive pluripotency.

Recent measurements suggest that the groundstate of {sup 10}Li is a resonance which may well be wide enough to overlap the (n + {sup 9}Li) threshold. In this context we recall some of the curious properties of resonances located near threshold and entered from a non-decay channel, including their asymmetry and the fact that the peak observed in the cross section occurs at neither the R-matrix nor the S-matrix energy, but rather between the two. Because of these and other complications, it does not seem likely that either the l-value of the resonance or the energy of the corresponding state can accurately be determined form the shape of the resonance peak alone. (authors). 5 refs., 4 figs., 2 tabs.

The A^1Σ u^+ - X^1Σ g^+ UV spectrum of Mg2 has been investigated with high resolution Fourier-transform spectroscopy. Mg2 vapor was created in a heat pipe. Various spectroscopic methods have been employed, such as conventional absorption spectroscopy with light from a broad band lamp and laser-induced fluorescence. The high resolution of the Fourier-transform spectrometer, together with computer aided evaluation methods of the spectra, yields precise transition frequencies. The new data and data available from earlier investigations are applied in direct potential fits of lower and upper electronic states. Various representations of potential energy curves for the groundstate X^1Σ g^+ have been employed and their benefits in terms of smallest number of parameters are discussed. Scattering lengths are derived for the homonuclear isotopologues and compared with previous results.

Here we report the synthesis, structure and detailed characterisation of three n-membered oxovanadium rings, Nan [(V=O)n Nan (H2 O)n (α, β, or γ-CD)2 ]⋅m H2 O (n=6, 7, or 8), prepared by the reactions of (V=O)SO4 ⋅x H2 O with α, β, or γ-cyclodextrins (CDs) and NaOH in water. Their alternating heterometallic vanadium/sodium cyclic core structures were sandwiched between two CD moieties such that O-Na-O groups separated the neighbouring vanadyl ions. Antiferromagnetic interactions between the S=1/2 vanadyl ions led to S=0 groundstates for the even-membered rings, but to two quasi-degenerate S=1/2 states for the spin-frustrated heptanuclear cluster.

We report on Raman sideband cooling of ^{25}Mg^{+} to sympathetically cool the secular modes of motion in a ^{25}Mg^{+}-^{27}Al^{+} two-ion pair to near the three-dimensional (3D) groundstate. The evolution of the Fock-state distribution during the cooling process is studied using a rate-equation simulation, and various heating sources that limit the efficiency of 3D sideband cooling in our system are discussed. We characterize the residual energy and heating rates of all of the secular modes of motion and estimate a secular motion time-dilation shift of -(1.9±0.1)×10^{-18} for an ^{27}Al^{+} clock at a typical clock probe duration of 150 ms. This is a 50-fold reduction in the secular motion time-dilation shift uncertainty in comparison with previous ^{27}Al^{+} clocks.

We report on Raman sideband cooling of 25Mg+ to sympathetically cool the secular modes of motion in a 25Mg+-27Al+ two-ion pair to near the three-dimensional (3D) groundstate. The evolution of the Fock-state distribution during the cooling process is studied using a rate-equation simulation, and various heating sources that limit the efficiency of 3D sideband cooling in our system are discussed. We characterize the residual energy and heating rates of all of the secular modes of motion and estimate a secular motion time-dilation shift of -(1.9 ±0.1 )×10-18 for an 27Al+ clock at a typical clock probe duration of 150 ms. This is a 50-fold reduction in the secular motion time-dilation shift uncertainty in comparison with previous 27Al+ clocks.

We discuss a general treatment based on the mean field plus random phase approximation (RPA) for the evaluation of subsystem entropies and negativities in groundstates of spin systems. The approach leads to a tractable general method, becoming straightforward in translationally invariant arrays. The method is examined in arrays of arbitrary spin with $XYZ$ couplings of general range in a uniform transverse field, where the RPA around both the normal and parity breaking mean field state, together with parity restoration effects, are discussed in detail. In the case of a uniformly connected $XYZ$ array of arbitrary size, the method is shown to provide simple analytic expressions for the entanglement entropy of any global bipartition, as well as for the negativity between any two subsystems, which become exact for large spin. The limit case of a spin $s$ pair is also discussed.

We discuss a general treatment based on the mean field plus random-phase approximation (RPA) for the evaluation of subsystem entropies and negativities in groundstates of spin systems. The approach leads to a tractable general method that becomes straightforward in translationally invariant arrays. The method is examined in arrays of arbitrary spin with XYZ couplings of general range in a uniform transverse field, where the RPA around both the normal and parity-breaking mean-field state, together with parity-restoration effects, is discussed in detail. In the case of a uniformly connected XYZ array of arbitrary size, the method is shown to provide simple analytic expressions for the entanglement entropy of any global bipartition, as well as for the negativity between any two subsystems, which become exact for large spin. The limit case of a spin s pair is also discussed.

Pairing forces between nucleons in an atomic nucleus strongly influence its structure. One of the manifestations of pair interaction is the groundstate multiplet (GSM) formation in the spectrum of low-lying excited states of even–even nuclei. The value of GSM splitting is determined by the value of pair interaction of nucleons; for each isotope, it can be estimated on the basis of experimental nuclear masses. The quality of this estimate is characterized by the degree of reproduction of GSM levels in the nucleus. The GSM systematics in even–even nuclei with a pair of identical nucleons in addition to the filled nuclear core is considered on the basis of delta interaction.

The energy splitting of the 229Th ground-state doublet is measured to be 7.6+/-0.5 eV, significantly greater than earlier measurements. Gamma rays produced following the alpha decay of 233U (105 muCi) were counted in the NASA/electron beam ion trap x-ray microcalorimeter spectrometer with an experimental energy resolution of 26 eV (FWHM). A difference technique was applied to the gamma-ray decay of the 71.82 keV level that populates both members of the doublet. A positive correction amounting to 0.6 eV was made for the unobserved interband decay of the 29.19 keV state (29.19-->0 keV).

The energy splitting of the Th229 ground-state doublet is measured to be 7.6±0.5eV, significantly greater than earlier measurements. Gamma rays produced following the alpha decay of U233 (105μCi) were counted in the NASA/electron beam ion trap x-ray microcalorimeter spectrometer with an experimental energy resolution of 26 eV (FWHM). A difference technique was applied to the gamma-ray decay of the 71.82 keV level that populates both members of the doublet. A positive correction amounting to 0.6 eV was made for the unobserved interband decay of the 29.19 keV state (29.19→0keV).

We study a frustrated mixed spin chain with side chains, where the spin species and the exchange interactions are spatially varied. A nonlinear σ model method is formulated for this model, and a phase diagram with two disordered spin-gap phases is obtained for typical cases. Among them, we examine the case with a main chain, which consists of an alternating array of spin-1 and spin- (1)/(2) sites, and side chains, each of which consists of a single spin- (1)/(2) site, in great detail. Based on numerical, perturbational, and variational approaches, we propose a singlet cluster solid picture for each phase, where the groundstate is expressed as a tensor product of local singlet states.

The chemical composition of the interstellar medium is determined by gas phase chemistry, assisted by grain surface reactions, and by shock chemistry. The aim of this study is to measure the abundance of the hydroxyl radical (OH) in diffuse spiral arm clouds as a contribution to our understanding of the underlying network of chemical reactions. Owing to their high critical density, the groundstates of light hydrides provide a tool to directly estimate column densities by means of absorption spectroscopy against bright background sources. We observed onboard the SOFIA observatory the 2Pi3/2, J = 5/2 3/2 2.5 THz line of ground-state OH in the diffuse clouds of the Carina-Sagittarius spiral arm. OH column densities in the spiral arm clouds along the sightlines to W49N, W51 and G34.26+0.15 were found to be of the order of 10^14 cm^-2, which corresponds to a fractional abundance of 10^-7 to 10^-8, which is comparable to that of H_2O. The absorption spectra of both species have similar velocity components, and the...

Full Text Available An Angular Correlated Conﬁguration Interaction method is extended and applied to exotic threebody atomic systems with general masses. A recently proposed angularly correlated basis set is used to construct, simultaneously and with a single diagonalization, ground and excited states wave functions which: (i satisfy exactly Kato cusp conditions at the two-body coalescence points; (ii have only linear parameters; (iii show a fast convergency rate for the energy; (iv form an orthogonal set. The eﬃciency of the construction is illustrated by the study a variety of three-body atomic systems [m1− m2− m3z3+ ] with two negatively charged light particles, with 123 diverse masses m1− and m2−, and a heavy positively charged nucleus m3z3+. The calculated ground 11S and several excited n1,3S state energies are compared with those given in the literature, when available. We also present a short discussion on the critical charge necessary to get a stable three-body system supporting two electrons, an electron and a muon, or two muons.

A bacterial photosynthetic light harvesting complex PLHC absorbs a photon and transfers this energy almost perfectly at room temperature RT to a Reaction Center RC, where charge separation occurs. While there are a number of possible light absorbers involved in this process, our focus is the B850 and B875 complexes. We propose that the dominant feature of the groundstates in the B850 ring and the B875 open chain are pseudo one dimensional metals due to each bacteriochlorophyll a BChl containing a coordinated magnesium ion Mg2+. The Mg ion structure undergoes a static Peierls distortion that results in symmetry breaking that changes the even spacing of the Mg/BChl molecules comprising the chains to the experimentally observed Mg/BChl dimers. The results are charge density waves CDW, one for each type of the two complexes that result in an energy gap in the single particle electronic spectrum and coherent phonon s spanning the entire rings. The groundstate CDWs seem to have two functions the first is to form ...

@@ Ground-state(GS)properties of the two-dimensional(2D)quantum compass model in an external field on a square 5×5 lattice are investigated by using the exact diagonalization(ED)method.We obtain the GS energy and evaluate quantities such as its correlation functions,nearest-neighbor entanglement and local order parameter.As the external field is presented,the first-order quantum phase point is absent and the system exhibits the behaviors of the second-order phase transition.%Ground-state (GS) properties of the two-dimensional (2D) quantum compass model in an external Geld on a square 5x5 lattice are investigated by using the exact diagonalization (ED) method. We obtain the GS energy and evaluate quantities such as its correlation functions, nearest-neighbor entanglement and local order parameter. As the external Geld is presented, the first-order quantum phase point is absent and the system exhibits the behaviors of the second-order phase transition.

We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree-Fock solution to construct the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to, e.g., a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation in not feasible, we perform third-order calculation and compare to advanced ab initio coupled-cluster calculations for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into tin isotopic chain that are in excellent agreement with the best available coupled-cluster results at a fraction of the computational cost.

The influence of nuclear dynamics in the electronic groundstate on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic groundstate have a most appreciable influence on the momentum profiles associated to the 2b{sub 1}, 6a{sub 1}, 4b{sub 2}, and 1a{sub 2} orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A{sub 1}, B{sub 1}, and B{sub 2} symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing.

Ground-level ozone is adverse to human and vegetation health. High ground-level ozone concentrations usually occur over the United States in the summer, often referred to as the ozone season. However, observed monthly mean ozone concentrations in the southeastern United States were higher in October than July in 2010. The October ozone average in 2010 reached that of July in the past three decades (1980-2010). Our analysis shows that this extreme October ozone in 2010 over the Southeast is due in part to a dry and warm weather condition, which enhances photochemical production, air stagnation, and fire emissions. Observational evidence and modeling analysis also indicate that another significant contributor is enhanced emissions of biogenic isoprene, a major ozone precursor, from water-stressed plants under a dry and warm condition. The latter finding is corroborated by recent laboratory and field studies. This climate-induced biogenic control also explains the puzzling fact that the two extremes of high October ozone both occurred in the 2000s when anthropogenic emissions were lower than the 1980s and 1990s, in contrast to the observed decreasing trend of July ozone in the region. The occurrences of a drying and warming fall, projected by climate models, will likely lead to more active photochemistry, enhanced biogenic isoprene and fire emissions, an extension of the ozone season from summer to fall, and an increase of secondary organic aerosols in the Southeast, posing challenges to regional air quality management.

We theoretically studied the electronic structure of the three-dimensional spherical parabolic quantum dot (3D-SPQD) under a magnetic field. We obtained the quantum dot orbitals (QDOs) and determined the groundstate by using the extended UHF approach where the expectation values of the z component of the total orbital angular momentum are conserved during the scf-procedure. The single-electron treatment predicts that the applied magnetic field (B) creates k-th new shells at the magnetic field of Bk=k(k+2)/(k+1)ω0 with the shell-energy interval of \\hbarω0/(k+1), where ω0(=\\hbar/m*l02) is the characteristic frequency originating from the spherical parabolic confinement potential. These shells are formed by the level crossing among multiple QDOs. The interelectron interaction breaks the simple level crossing but causes complicated dependences among the total energy, the chemical potential and their differences (magic numbers) with the magnetic field or the number of confinement electrons. The groundstate having a higher spin multiplicity is theoretically predicted on the basis of the \\textit{quasi}-degeneracies of the QDOs around these shells.

We consider the problem of verifying the existence of $H^1$ groundstates of the 1D nonlinear Schr\\"odinger equation for an interface of two periodic structures: $$-u" +V(x)u -\\lambda u = \\Gamma(x) |u|^{p-1}u \\ {on} \\R$$ with $V(x) = V_1(x), \\Gamma(x)=\\Gamma_1(x)$ for $x\\geq 0$ and $V(x) = V_2(x), \\Gamma(x)=\\Gamma_2(x)$ for $x1$. The article [T. Dohnal, M. Plum and W. Reichel, "Surface Gap Soliton GroundStates for the Nonlinear Schr\\"odinger Equation," \\textit{Comm. Math. Phys.} \\textbf{308}, 511-542 (2011)] provides in the 1D case an existence criterion in the form of an integral inequality involving the linear potentials $V_{1},V_2$ and the Bloch waves of the operators $-\\tfrac{d^2}{dx^2}+V_{1,2}-\\lambda$. We choose here the classes of piecewise constant and piecewise linear potentials $V_{1,2}$ and check this criterion for a set of parameter values. In the piecewise constant case the Bloch waves are calculated explicitly and in the piecewise linear case verified enclosures of the Bloch waves are computed ...

Several stochastic simulations of the TIP4P [W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)] water octamer are performed. Use is made of the stereographic projection path integral and the Green's function stereographic projection diffusion Monte Carlo techniques, recently developed in one of our groups. The importance sampling for the diffusion Monte Carlo algorithm is obtained by optimizing a simple wave function using variational Monte Carlo enhanced with parallel tempering to overcome quasiergodicity problems. The quantum heat capacity of the TIP4P octamer contains a pronounced melting peak at 160 K, about 50 K lower than the classical melting peak. The zero point energy of the TIP4P water octamer is 0.0348+/-0.0002 hartree. By characterizing several large samples of configurations visited by both guided and unguided diffusion walks, we determine that both the TIP4P and the SPC [H. J. C. Berendsen, J. P. Postma, W. F. von Gunsteren, and J. Hermans, (Intermolecular Forces, Reidel, 1981). p. 331] octamer have a groundstate wave functions predominantly contained within the D(2d) basin of attraction. This result contrasts with the structure of the global minimum for the TIP4P potential, which is an S(4) cube. Comparisons of the thermodynamic and ground-state properties are made with the SPC octamer as well.

In this work we calculate the mass spectrum, weak decay constants, two photon decay widths, and two gluon decay widths of ground and radially excited states of pseudoscalar charmoniuum and bottomonium such as \\eta_c and \\eta_b, as well as the mass spectrum and leptonic decay constants of ground and radially excited states of vector charmonium and bottomonium such as J/\\Psi , and \\Upsilon, using the formulation of Bethe-Salpeter equation under covariant Instantaneous Ansatz (CIA). Our results are in good agreement with data (where ever available) and other models. This framework is different our previous works- in the sense that from the beginning, we employ a 4x4 representation for two-body (qq) BS amplitude for calculating both the mass spectra as well as the transition amplitudes. In the heavy quark approximation, we have evaluated the mass spectral equation, which lead to analytical solutions for both masses, as well as eigenfunctions, in an approximate harmonic oscillator basis. Further, in the present fr...

We have used the Odin submillimetre-wave satellite telescope to observe the groundstate transitions of ortho-ammonia and ortho-water, including their 15N, 18O, and 17O isotopologues, towards Sgr B2. The extensive simultaneous velocity coverage of the observations, >500 km/s, ensures that we can probe the conditions of both the warm, dense gas of the molecular cloud Sgr B2 near the Galactic centre, and the more diffuse gas in the Galactic disk clouds along the line-of-sight. We present ground-state NH3 absorption in seven distinct velocity features along the line-of-sight towards Sgr B2. We find a nearly linear correlation between the column densities of NH3 and CS, and a square-root relation to N2H+. The ammonia abundance in these diffuse Galactic disk clouds is estimated to be about (0.5-1)e-8, similar to that observed for diffuse clouds in the outer Galaxy. On the basis of the detection of H218O absorption in the 3 kpc arm, and the absence of such a feature in the H217O spectrum, we conclude that the water...

Using a variational Jastrow wavefunction extended to include a three-body correlation function and a hypernetted chain scheme with the contributions of elementary diagrams, we analyze the ground-state energies and the structural properties of two-dimensional H- sup 4 He and H sub 2 - sup 4 He mixtures. The mixtures are in equilibrium at a lower density compared to a pure sup 4 He system because of the large zero-point energies of the hydrogen atom and molecule. We evaluate the lowering of the ground-state energies as a function of the impurity concentration and total density of mixtures. Comparing the result with boson sup 3 He- sup 4 He mixtures, we show that the shifts of energy mainly come from the difference of the zero-point energies of the impurities rather than from the interatomic potentials.We also analyze the enthalpies to study the miscibility and conclude that boson-boson mixtures are completely phase separated in their equilibria.

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise groundstate energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise groundstate energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

With eigenfunctional theory and a rigorous expression of exchange-correlation energy of a general interacting electron system, we study the groundstate properties of the one-dimensional Hubbard model, and calculate the ground-state energy as well as the charge gap at half-filling for arbitrary coupling strength u=U/(4t) and electron density n{sub c}. We find that the simple linear approximation of the phase field works well in weak coupling case, but it becomes inappropriate as the on-site Coulomb interaction becomes strong where the fluctuations of the bosonic auxiliary field are strong. Then we propose a new scheme by adding Gutzwiller projection which suppresses the density fluctuations and the new results are quite close to the exact ones up to considerably strong coupling strength u=3.0 and for arbitrary electron density n{sub c}. Our calculation scheme is proved to be effective for strongly correlated electron systems in one dimension, and its extension to higher dimensions is straightforward.

We report on high-resolution x-ray synchrotron powder-diffraction, magnetic-susceptibility, sound-velocity, thermal-expansion, and heat-capacity studies of the stoichiometric spinel FeCr2S4 . We provide clear experimental evidence of a structural anomaly which accompanies an orbital-order transition at low temperatures due to a static cooperative Jahn-Teller effect. At 9 K, magnetic susceptibility, ultrasound velocity, and specific heat reveal pronounced anomalies that correlate with a volume contraction as evidenced by thermal-expansion data. The analysis of the low-temperature heat capacity using a mean-field model with a temperature-dependent gap yields a gap value of about 18 K and is interpreted as the splitting of the electronic groundstate of Fe2+ by a cooperative Jahn-Teller effect. This value is close to the splitting of the groundstate due to spin-orbit coupling for isolated Fe2+ ions in an insulating matrix, indicating that Jahn-Teller and spin-orbit coupling are competing energy scales in this system. We argue that due to this competition, the spin-reorientation transition at around 60 K marks the onset of short-range orbital ordering accompanied by a clear broadening of Bragg reflections, an enhanced volume contraction compared to usual anharmonic behavior, and a softening of the lattice observed in the ultrasound measurements.

Understanding the nature of all possible groundstates and especially magnetic-field-driven phase transitions of antiferromagnets represents a major step towards unravelling the real nature of interesting phenomena such as superconductivity, multiferroicity or magnetoresistance in condensed-matter science. Here a consistent mean-field calculation endowed with antiferromagnetic (AFM) exchange interaction (J), easy axis anisotropy (γ), uniaxial single-ion anisotropy (D) and Zeeman coupling to a magnetic field parallel to the AFM easy axis consistently unifies the AFM state, spin-flop (SFO) and spin-flip transitions. We reveal some mathematically allowed exotic spin states and fluctuations depending on the relative coupling strength of (J, γ and D). We build the three-dimensional (J, γ and D) and two-dimensional (γ and D) phase diagrams clearly displaying the equilibrium phase conditions and discuss the origins of various magnetic states as well as their transitions in different couplings. Besides the traditional first-order type one, we unambiguously confirm an existence of a second-order type SFO transition. This study provides an integrated theoretical model for the magnetic states of collinear antiferromagnets with two interpenetrating sublattices and offers a practical approach as an alternative to the estimation of magnetic exchange parameters (J, γ and D), and the results may shed light on nontrivial magnetism-related properties of bulks, thin films and nanostructures of correlated electron systems.

Fighter pilots are exposed to the risk of getting hit by enemy fire when flying missions with ground-to-air threats. A tactical support system including a survivability model could aid the pilot to assess and handle this risk. The survivability model presented here is a Markov model with five states; Undetected, Detected, Tracked, Engaged and Hit. The output from the model is the probabilities that the aircraft is in these states during the mission. The enemy's threat systems are represented with sensor and weapon areas and the transitions between the states depend on whether or not the aircraft is within any of these areas. Contrary to previous work, the model can capture the behaviors that the enemy's sensor systems communicate and that the risk of getting hit depends on the enemy's knowledge regarding the aircraft's kinematics. The paper includes a discussion regarding the interpretation of the states and the factors that influence the transitions between the states. Further developments are also identified for using the model to aid fighter pilots and operators of unmanned aerial vehicles with planning and evaluating missions as well as analyzing the situation during flight.

To realize practical wide-area quantum communication, a satellite-to-ground network with partially entangled states is developed in this paper. For efficiency and security reasons, the existing method of quantum communication in distributed wireless quantum networks with partially entangled states cannot be applied directly to the proposed quantum network. Based on this point, an efficient and secure quantum communication scheme with partially entangled states is presented. In our scheme, the source node performs teleportation only after an end-to-end entangled state has been established by entanglement swapping with partially entangled states. Thus, security of quantum communication is guaranteed. The destination node recovers the transmitted quantum bit with the help of auxiliary quantum bit and specially defined unitary matrices. Detailed calculations and simulation analyses show that in the presented scheme, the probability of successfully transferring a quantum bit is high. In addition, the auxiliary quantum bit provides a heralded mechanism for successful communication. Based on these critical components presented in this article, an efficient, secure, and practical wide-area quantum communication can be achieved.

Full Text Available The first fast-timing measurements from nuclides produced via the in-flight fission mechanism are reported. The lifetimes of the first 2+ states in 104,106Zr nuclei have been measured via β-delayed γ-ray timing of stopped radioactive isotope beams. An improved precision for the lifetime of the 21+ state in 104Zr was obtained, τ(21+=2.90−20+25 ns, as well as a first measurement of the 21+ state in 106Zr, τ(21+=2.60−15+20 ns, with corresponding reduced transition probabilities of B(E2;21+→0g.s.+=0.39(2 e2b2 and 0.31(1 e2b2, respectively. Comparisons of the extracted ground-state deformations, β2=0.39(1 (104Zr and β2=0.36(1 (106Zr with model calculations indicate a persistence of prolate deformation. The data show that 104Zr is the most deformed of the neutron-rich Zr isotopes measured so far.

Full Text Available This paper proposes a new mixed quantum mechanics (QM—molecular mechanics (MM approach, where MM is replaced by quantum Hamilton mechanics (QHM, which inherits the modeling capability of MM, while preserving the state-dependent nature of QM. QHM, a single mechanics playing the roles of QM and MM simultaneously, will be employed here to derive the three-dimensional quantum dynamics of diatomic molecules. The resulting state-dependent molecular dynamics including vibration, rotation and spin are shown to completely agree with the QM description and well match the experimental vibration-rotation spectrum. QHM can be incorporated into the framework of a mixed quantum-classical Bohmian method to enable a trajectory interpretation of orbital-spin interaction and spin entanglement in molecular dynamics.

Far-infrared spectra, mid-infrared combination band spectra, Raman spectra, and dispersed fluorescence spectra of non-rigid molecules can be used to determine the energies of many of the quantum states of conformationally important vibrations such as out-of-plane ring modes, internal rotations, and molecular inversions in their ground electronic states. Similarly, the fluorescence excitation spectra of jet-cooled molecules, together with electronic absorption spectra, provide the information for determining the vibronic energy levels of electronic excited states. One- or two-dimensional potential energy functions, which govern the conformational changes along the vibrational coordinates, can be determined from these types of data for selected molecules. From these functions the molecular structures, the relative energies between different conformations, the barriers to molecular interconversions, and the forces responsible for the structures can be ascertained. This review describes the experimental and theoretical methodology for carrying out the potential energy determinations and presents a summary of work that has been carried out for both electronic ground and excited states. The results for the out-of-plane ring motions of four-, five-, and six-membered rings will be presented, and results for several molecules with unusual properties will be cited. Potential energy functions for the carbonyl wagging and ring modes for several cyclic ketones in their S1(n,pi*) states will also be discussed. Potential energy surfaces for the three internal rotations, including the one governing the photoisomerization process, will be examined for trans-stilbene in both its S0 and S1(pi,pi*) states. For the bicyclic molecules in the indan family, the two-dimensional potential energy surfaces for the highly interacting ring-puckering and ring-flapping motions in both the S0 and S1(pi,pi*) states have also been determined using all of the spectroscopic methods mentioned above

We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground-state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated to a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)]. These results suggest that more complex driving Hamiltonians, which introduce transitions between all states with equal weights, are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.

Given a microscopic lattice Hamiltonian for a topologically ordered phase, we propose a numerical approach to characterize its emergent anyon model and, in a chiral phase, also its gapless edge theory. First, a tensor network representation of a complete, orthonormal set of groundstates on a cylinder of infinite length and finite width is obtained through numerical optimization. Each of these groundstates is argued to have a different anyonic flux threading through the cylinder. Then a quasiorthogonal basis on the torus is produced by chopping off and reconnecting the tensor network representation on the cylinder. From these two bases, and by using a number of previous results, most notably the recent proposal of Y. Zhang et al. [Phys. Rev. B 85, 235151 (2012)] to extract the modular U and S matrices, we obtain (i) a complete list of anyon types i, together with (ii) their quantum dimensions d(i) and total quantum dimension D, (iii) their fusion rules N(ij)(k), (iv) their mutual statistics, as encoded in the off-diagonal entries S(ij) of S, (v) their self-statistics or topological spins θ(i), (vi) the topological central charge c of the anyon model, and, in a chiral phase (vii) the low energy spectrum of each sector of the boundary conformal field theory. As a concrete application, we study the hard-core boson Haldane model by using the two-dimensional density matrix renormalization group. A thorough characterization of its universal bulk and edge properties unambiguously shows that it realizes a ν=1/2 bosonic fractional quantum Hall state.

The unbound nucleus {sup 7}He, produced in neutron-knockout reactions with a 240 MeV/u {sup 8}He beam in a liquid-hydrogen target, has been studied in an experiment at the ALADIN-LAND setup at GSI. From an R-matrix analysis the resonance parameters for {sup 7}He as well as the spectroscopic factor for the {sup 6}He(0{sup +}) + n configuration in its ground-state have been obtained. The spectroscopic factor is 0.61 confirming that {sup 7}He is not a pure single-particle state. An analysis of {sup 5}He data from neutron-knockout reactions of {sup 6}He in a carbon target reveals the presence of an s-wave component at low energies in the {alpha}+n relative energy spectrum. A possible low-lying exited state in {sup 7}He observed in neutron knockout data from {sup 8}He in a carbon target and tentatively interpreted as a I{sup {pi}}=1/2{sup -} state, could not be observed in the present experiment. Possible explanations of the shape difference between the {sup 7}He resonance obtained in the two knockout reactions are discussed in terms of target-dependence or different reaction mechanisms at relativistic energies.

Using ab initio calculations, unexpected structural instability was recently found in the groundstate of the U2 Mo compound. Instead of the unstable I4/mmm and the Pmmn structures, in this work the P6/mmm (#191) space group, usually called Ω-phase, is proposed as the fundamental state. Total energy calculations using Wien2k code slightly favoured the last structure. Electronic and elastic properties are studied in this work in order to characterize the physical properties of this new phase. The stability of the Ω-phase is studied by means of its elastic constants calculation and phonon dispersion spectrum. Analysis of isotropic indices shows that the new phase is a ductile material with a minimal degree of anisotropy, suggesting that U2 Mo in the P6/mmm structure is an elastic isotropic material. Analysis of charge density, density of electronic states (DOS) and the character of the bands revealed a high level of hybridization between d-molybdenum electronic states and d- and f-uranium ones.

The two States, Oklahoma and Texas, that compose Segment 4 of this Atlas are located in the south-central part of the Nation. These States are drained by numerous rivers and streams, the largest being the Arkansas, the Canadian, the Red, the Sabine, the Trinity, the Brazos, the Colorado, and the Pecos Rivers and the Rio Grande. Many of these rivers and their tributaries supply large amounts of water for human use, mostly in the eastern parts of the two States. The large perennial streams in the east with their many associated impoundments coincide with areas that have dense populations. Large metropolitan areas such as Oklahoma City and Tulsa, Okla., and Dallas, Fort Worth, Houston, and Austin, Tex., are supplied largely or entirely by surface water. However, in 1985 more than 7.5 million people, or about 42 percent of the population of the two States, depended on ground water as a source of water supply. The metropolitan areas of San Antonio and El Paso, Tex., and numerous smaller communities depend largely or entirely on ground water for their source of supply. The ground water is contained in aquifers that consist of unconsolidated deposits and consolidated sedimentary rocks. This chapter describes the geology and hydrology of each of the principal aquifers throughout the two-State area. Precipitation is the source of all the water in Oklahoma and Texas. Average annual precipitation ranges from about 8 inches per year in southwestern Texas to about 56 inches per year in southeastern Texas (fig. 1). In general, precipitation increases rather uniformly from west to east in the two States. Much of the precipitation either flows directly into rivers and streams as overland runoff or indirectly as base flow that discharges from aquifers where the water has been stored for some time. Accordingly, the areal distribution of average annual runoff from 1951 to 1980 (fig. 2) reflects that of average annual precipitation. Average annual runoff in the two-State area ranges

Ground-water recharge estimates for selected locations in the eastern half of the United States were obtained by Darcian and chloride-tracer methods and compared using statistical analyses. Recharge estimates derived from unsaturated-zone (RUZC) and saturated-zone (RSZC) chloride mass balance methods are less variable (interquartile ranges or IQRs are 9.5 and 16.1 cm/yr, respectively) and more strongly correlated with climatic, hydrologic, land use, and sediment variables than Darcian estimates (IQR = 22.8 cm/yr). The unit-gradient Darcian estimates are a nonlinear function of moisture content and also reflect the uncertainty of pedotransfer functions used to estimate hydraulic parameters. Significance level is 0.3. Estimates of RSZC were evaluated using analysis of variance, multiple comparison tests, and an exploratory nonlinear regression (NLR) model. Recharge generally is greater in coastal plain surficial aquifers, fractured crystalline rocks, and carbonate rocks, or in areas with high sand content. Westernmost portions of the study area have low recharge, receive somewhat less precipitation, and contain fine-grained sediment. The NLR model simulates water input to the land surface followed by transport to ground water, depending on factors that either promote or inhibit water infiltration. The model explains a moderate amount of variation in the data set (coefficient of determination = 0.61). Model sensitivity analysis indicates that mean annual runoff, air temperature, and precipitation, and an index of ground-water exfiltration potential most influence estimates of recharge at sampled sites in the region. Soil characteristics and land use have less influence on the recharge estimates, but nonetheless are significant in the NLR model. ?? 2006 Elsevier B.V. All rights reserved.

We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation.

Micro Unattended Ground Sensor Networks will likely employ magnetic sensors, primarily for discrimination of objects as opposed to initial detection. These magnetic sensors, then, must fit within very small cost, size, and power budgets to be compatible with the envisioned sensor suites. Also, a high degree of sensitivity is required to minimize the number of sensor cells required to survey a given area in the field. Solid state magnetoresistive sensors, with their low cost, small size, and ease of integration, are excellent candidates for these applications assuming that their power and sensitivity performance are acceptable. SDT devices have been fabricated into prototype magnetic field sensors suitable for use in micro unattended ground sensor networks. They are housed in tiny SOIC 8-pin packages and mounted on a circuit board with required voltage regulation, signal amplification and conditioning, and sensor control and communications functions. The best sensitivity results to date are 289 pT/rt. Hz at 1 Hz, and and 7 pT/rt. Hz at f > 10 kHz. Expected near term improvements in performance would bring these levels to approximately 10 pT/rt Hz at 1 Hz and approximately 1 pT/rt. Hz at > 1 kHz.

New ground motion prediction equations (GMPE) G15 model for the Central and Eastern United States (CEUS) is presented. It is based on the modular filter based approach developed by Graizer and Kalkan (2007, 2009) for active tectonic environment in the Western US (WUS). The G15 model is based on the NGA-East database for the horizontal peak ground acceleration and 5%-damped pseudo spectral acceleration RotD50 component (Goulet et al., 2014). In contrast to active tectonic environment the database for the CEUS is not sufficient for creating purely empirical GMPE covering the range of magnitudes and distances required for seismic hazard assessments. Recordings in NGA-East database are sparse and cover mostly range of Mindustry (Vs=2800 m/s). The number of model predictors is limited to a few measurable parameters: moment magnitude M, closest distance to fault rupture plane R, average shear-wave velocity in the upper 30 m of the geological profile VS30, and anelastic attenuation factor Q0. Incorporating anelastic attenuation Q0 as an input parameter allows adjustments based on the regional crustal properties. The model covers the range of magnitudes 4.010 Hz) and is within the range of other models for frequencies lower than 2.5 Hz

Full Text Available The technique of self absorption has been applied for the first time to study the decay pattern of low-lying dipole states of 140Ce. In particular, ground-state transition widths Γ0 and branching ratios Γ0Γ to the groundstate have been investigated in the energy domain of the pygmy dipole resonance. Relative self-absorption measurements allow for a model-independent determination of Γ0. Without the need to perform a full spectroscopy of all decay channels, also the branching ratio to the groundstate can be determined. The experiment on 140Ce was conducted at the bremsstrahlung facility of the superconducting Darmstadt electron linear accelerator S-DALINAC. In total, the self-absorption and, thus, Γ0 were determined for 104 excited states of 140Ce. The obtained results are presented and discussed with respect to simulations of γ cascades using the DICEBOX code.

Density Functional Theory (DFT) studies on the groundstates (2A＇2) of NO3 radical and on the groundstate (1A＇1) and the first triplet state (3E") of NO3+ cation provide an unambiguous prediction about their geometrical structure: the groundstates of both NO3 radical and NO3+ cation have D3h symmetry and the geometrical configuration of the first triplet state 3E" of NO3+ cation has C2v symmetry. It is shown that s far as the ionization energy calculations on NO3 radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange-correlation energy are included during self-consistent iterations of they are included as perturbations after the self-consistent iterations.

We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic covalent semiconductors. In addition to ground-state properties (the lattice constant, bulk modulus, and cohesive energy), we compute the quasiparticle band structure and band gap. We sample the Brillouin zone with up to 64 k-points using norm-conserving pseudopotentials and polarized double- and triple-ζ basis sets, leading to canonical coupled-cluster calculations with as many as 256 electrons in 2176 orbitals.

Full Text Available In this paper, some electronics properties of new superconductor Sr2VO3FeAs, such as density of states, band structure, density of electron cloud and bound lengths in the groundstate have been calculated. According to N(Ef in groundstate CV/T value has been estimated. The calculations were performed in the framework of density functional theory (DFT, using the full potential linearized augmented plane wave (FP-LAPW method with the general gradient approximation (GGA.

Full Text Available The partial summing of infinite range of diagrams for the two-phonon mass operator of polaron described by Frohlich Hamiltonian is performed using the Feynman-Pines diagram technique. The renormalized spectral parameters of ground and first excited (phonon repeat polaron state are accurately calculated for the weak electron-phonon coupling at T=0 K. It is shown that the stronger electron-phonon interaction shifts the energy of both states into low-energy region of the spectra. The groundstate stays stationary and the excited one - decays at bigger coupling constant.

We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.

The formation of p- and d-wave superconducting groundstates on a square lattice is studied within the BCS formalism and a generalized Hubbard model, in which a second-neighbor correlated hopping ({delta}t{sub 3}) is included in addition to the on site and nearest neighbor repulsions. The triplet superconductivity is obtained when a small distortion of the right angles in the square lattice is introduced. This distortion can be characterized by the difference between the values of {delta}t{sub 3}{sup {+-}} in the x {+-} y directions, i.e., {delta}{sub 3}=({delta}t{sub 3}{sup +}-{delta}t{sub 3}{sup -})/2. The phase diagram is analyzed in the space of the electron density (n) and {delta}{sub 3}. The results show that the p- and d-channel superconductivities are respectively enhanced in the low and high electron density regions.

Pericyclic reactions in the electronic groundstate may be initiated by down-chirped pump-dump sub-pulses of an optimal laser pulse, in the ultraviolet (UV) frequency and sub-10 femtosecond (fs) time domain. This is demonstrated by means of a quantum dynamics model simulation of the Cope rearrangement of Semibullvalene. The laser pulse is designed by means of optimal control theory, with detailed analysis of the mechanism. The theoretical results support the recent experimental initiation of a pericyclic reaction. The present approach provides an important step towards monitoring asynchronous electronic fluxes during synchronous nuclear pericyclic reaction dynamics, with femto-to-attosecond time resolution, as motivated by the recent prediction of our group.

We show that a foliation of equilibria (a continuous family of equilibria whose graph covers all the configuration space) in ferromagnetic transitive models are groundstates. The result we prove is very general, and it applies to models with long range and many-body interactions. As an application, we consider several models of networks of interacting particles including models of Frenkel-Kontorova type on Z^d and one-dimensional quasi-periodic media. The result above is an analogue of several results in the calculus of variations (fields of extremals) and in PDE's. Since the models we consider are discrete and long range, new proofs need to be given. We also note that the main hypothesis of our result (the existence of foliations of equilibria) is the conclusion (using KAM theory) of several recent papers. Hence, we obtain that the KAM solutions recently established are minimizers when the interaction is ferromagnetic and transitive (these concepts are defined later).

We present the results of combined laser spectroscopy and nuclear magnetic resonance studies of 21Mg. The nuclear ground-state spin was measured to be I=5/2 with a magnetic moment of μ=−0.983(7)μN. The isoscalar magnetic moment of the mirror pair is evaluated and compared to the extreme single-particle prediction and to nuclear shell-model calculations. We determine an isoscalar spin expectation value of σ=1.15(2), which is significantly greater than the empirical limit of unity given by the Schmidt values of the magnetic moments. Shell-model calculations taking into account isospin non-conserving effects, are in agreement with our experimental results.

The groundstate rotational spectrum of PH3 has been reanalyzed taking into account recently published very accurate data from sub-Doppler and conventional absorption spectroscopy measurements as well as previous data from the radio-frequency to the far-infrared regions. These data include Delta(J) = Delta(K) = 0 transitions between A1 and A2 levels, Delta(J) = 0, Delta(K) = 3 transitions as well as regular Delta(J) = 1, Delta(K) = 0 rotational transitions. Hyperfine splitting caused by the 31P and 1H nuclei has been considered, and the treatment of the A1/A2 splitting has been discussed briefly. Improved spectroscopic parameters have been obtained. Interestingly, the most pronounced effects occured for the hyperfine parameters.

In this paper we report our systematic calculations of angular momentum $I$ groundstate probabilities ($P(I)$) of boson systems with spin $l$ in the presence of random two-body interactions. It is found that the P(0) dominance is usually not true for a system with an odd number of bosons, while it is valid for an even number of bosons, which indicates that the P(0) dominance is partly connected to the even number of identical particles. It is also noticed that the $P(I_{max})$'s of bosons with spin $l$ do not follow the 1/N ($N=l+1$, referring to the number of independent two-body matrix elements) relation. The properties of the $P(I)$'s obtained in boson systems with spin $l$ are discussed.

We introduce a novel cooling technique capable of approaching the quantum groundstate of a kilogram-scale system—an interferometric gravitational wave detector. The detectors of the Laser Interferometer Gravitational-wave Observatory (LIGO) operate within a factor of 10 of the standard quantum limit (SQL), providing a displacement sensitivity of 10-18 m in a 100 Hz band centered on 150 Hz. With a new feedback strategy, we dynamically shift the resonant frequency of a 2.7 kg pendulum mode to lie within this optimal band, where its effective temperature falls as low as 1.4 μK, and its occupation number reaches about 200 quanta. This work shows how the exquisite sensitivity necessary to detect gravitational waves can be made available to probe the validity of quantum mechanics on an enormous mass scale.